GENERAL INFO

Title: 000285604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.790262275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 0.9488 0.4731 1.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9985 -91.2361 -107.8831 -7.7300 -10.2120 -2.8122

JOB |

Energies

Energy Value Units
SCF Done: -767.790229653 Eh
Zero-point correction 0.269880 Eh
Thermal correction to Energy 0.284816 Eh
Thermal correction to Enthalpy 0.285760 Eh
Thermal correction to Gibbs Free Energy 0.226886 Eh
Sum of electronic and zero-point Energies -767.520349 Eh
Sum of electronic and thermal Energies -767.505414 Eh
Sum of electronic and thermal Enthalpies -767.504469 Eh
Sum of electronic and thermal Free Energies -767.563344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 -0.9545 -0.3736 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8406 -92.9236 -107.3843 8.3683 9.0242 -4.8968

Report data Creative Commons License
This HTML file Creative Commons License