GENERAL INFO

Title: 000062092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.525793847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 -0.5566 -1.4400 1.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3822 -86.2814 -83.5547 0.7451 -2.9619 0.8788

JOB |

Energies

Energy Value Units
SCF Done: -616.525806022 Eh
Zero-point correction 0.249170 Eh
Thermal correction to Energy 0.263484 Eh
Thermal correction to Enthalpy 0.264428 Eh
Thermal correction to Gibbs Free Energy 0.206055 Eh
Sum of electronic and zero-point Energies -616.276636 Eh
Sum of electronic and thermal Energies -616.262322 Eh
Sum of electronic and thermal Enthalpies -616.261378 Eh
Sum of electronic and thermal Free Energies -616.319752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5207 1.5318 0.1606 1.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2048 -83.2190 -86.6084 -2.5143 1.1082 0.0465

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