GENERAL INFO

Title: 000112474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
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: -541.348770125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3304 1.7902 0.0006 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6615 -79.1311 -77.4222 -5.6717 -1.3822 4.3083

JOB |

Energies

Energy Value Units
SCF Done: -541.348765497 Eh
Zero-point correction 0.245657 Eh
Thermal correction to Energy 0.259245 Eh
Thermal correction to Enthalpy 0.260189 Eh
Thermal correction to Gibbs Free Energy 0.205184 Eh
Sum of electronic and zero-point Energies -541.103109 Eh
Sum of electronic and thermal Energies -541.089520 Eh
Sum of electronic and thermal Enthalpies -541.088576 Eh
Sum of electronic and thermal Free Energies -541.143582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3022 1.7935 -0.0748 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4232 -79.0303 -77.7142 -5.2466 -1.2994 4.4471

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