GENERAL INFO

Title: /No metal system entry3 Metal-free beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499774
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C13H14O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.004573379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7050 -3.3857 -0.6568 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1065 -111.1536 -88.2674 4.4267 -5.8174 2.6831

JOB |

Energies

Energy Value Units
SCF Done: -729.004573379 Eh
Zero-point correction 0.248286 Eh
Thermal correction to Energy 0.261120 Eh
Thermal correction to Enthalpy 0.262064 Eh
Thermal correction to Gibbs Free Energy 0.208174 Eh
Sum of electronic and zero-point Energies -728.756288 Eh
Sum of electronic and thermal Energies -728.743454 Eh
Sum of electronic and thermal Enthalpies -728.742509 Eh
Sum of electronic and thermal Free Energies -728.796399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7050 -3.3857 -0.6568 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1065 -111.1536 -88.2674 4.4267 -5.8174 2.6831

Report data Creative Commons License
This HTML file Creative Commons License