GENERAL INFO

Title: 000170954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 2
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: -615.215100253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3968 -0.0006 0.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1413 -81.0573 -73.7191 0.0143 8.0379 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -615.215100096 Eh
Zero-point correction 0.228331 Eh
Thermal correction to Energy 0.241720 Eh
Thermal correction to Enthalpy 0.242664 Eh
Thermal correction to Gibbs Free Energy 0.185114 Eh
Sum of electronic and zero-point Energies -614.986769 Eh
Sum of electronic and thermal Energies -614.973381 Eh
Sum of electronic and thermal Enthalpies -614.972436 Eh
Sum of electronic and thermal Free Energies -615.029986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3968 -0.0009 0.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2424 -81.0915 -73.6179 0.0153 7.7395 0.0225

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