GENERAL INFO

Title: 000073926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3
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: -729.707385844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4060 0.4615 0.1192 3.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7028 -94.6945 -98.1245 -14.8395 0.2321 -0.2251

JOB |

Energies

Energy Value Units
SCF Done: -729.707402613 Eh
Zero-point correction 0.259936 Eh
Thermal correction to Energy 0.276696 Eh
Thermal correction to Enthalpy 0.277640 Eh
Thermal correction to Gibbs Free Energy 0.213726 Eh
Sum of electronic and zero-point Energies -729.447466 Eh
Sum of electronic and thermal Energies -729.430707 Eh
Sum of electronic and thermal Enthalpies -729.429763 Eh
Sum of electronic and thermal Free Energies -729.493677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4032 -0.4972 0.0057 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1234 -95.0270 -98.1239 -14.6770 -0.0508 0.0224

Report data Creative Commons License
This HTML file Creative Commons License