GENERAL INFO

Title: 000123548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -766.791977672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.0142 3.6075 3.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9304 -88.8457 -98.4062 -9.1408 -5.0202 5.4269

JOB |

Energies

Energy Value Units
SCF Done: -766.791983435 Eh
Zero-point correction 0.257316 Eh
Thermal correction to Energy 0.274112 Eh
Thermal correction to Enthalpy 0.275056 Eh
Thermal correction to Gibbs Free Energy 0.210273 Eh
Sum of electronic and zero-point Energies -766.534667 Eh
Sum of electronic and thermal Energies -766.517872 Eh
Sum of electronic and thermal Enthalpies -766.516927 Eh
Sum of electronic and thermal Free Energies -766.581711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 0.1639 -3.6038 3.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5592 -88.6584 -98.2650 9.3685 5.6221 6.3104

Report data Creative Commons License
This HTML file Creative Commons License