GENERAL INFO

Title: 000278533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176891
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: -615.308393192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -0.5876 1.3808 1.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7402 -80.5860 -84.4418 -6.2410 2.3492 6.1208

JOB |

Energies

Energy Value Units
SCF Done: -615.308422784 Eh
Zero-point correction 0.228562 Eh
Thermal correction to Energy 0.242505 Eh
Thermal correction to Enthalpy 0.243449 Eh
Thermal correction to Gibbs Free Energy 0.185345 Eh
Sum of electronic and zero-point Energies -615.079861 Eh
Sum of electronic and thermal Energies -615.065918 Eh
Sum of electronic and thermal Enthalpies -615.064974 Eh
Sum of electronic and thermal Free Energies -615.123077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 -0.5763 -1.3950 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7994 -76.6503 -89.3441 2.3882 -4.8911 -1.7440

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