GENERAL INFO

Title: 000286119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.244597169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 2.2431 3.1187 3.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2629 -87.5602 -89.2172 1.4947 1.8686 -4.8224

JOB |

Energies

Energy Value Units
SCF Done: -615.244587743 Eh
Zero-point correction 0.228862 Eh
Thermal correction to Energy 0.241274 Eh
Thermal correction to Enthalpy 0.242218 Eh
Thermal correction to Gibbs Free Energy 0.190880 Eh
Sum of electronic and zero-point Energies -615.015725 Eh
Sum of electronic and thermal Energies -615.003314 Eh
Sum of electronic and thermal Enthalpies -615.002369 Eh
Sum of electronic and thermal Free Energies -615.053708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7465 -0.0668 -3.7935 3.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7851 -83.5635 -92.3627 -0.6410 -3.7624 -0.9283

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