GENERAL INFO

Title: 000067440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41286
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: -615.316856303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 -0.1105 0.0009 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6157 -81.6861 -84.1383 -1.2726 0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -615.316855191 Eh
Zero-point correction 0.232314 Eh
Thermal correction to Energy 0.243712 Eh
Thermal correction to Enthalpy 0.244657 Eh
Thermal correction to Gibbs Free Energy 0.194452 Eh
Sum of electronic and zero-point Energies -615.084542 Eh
Sum of electronic and thermal Energies -615.073143 Eh
Sum of electronic and thermal Enthalpies -615.072199 Eh
Sum of electronic and thermal Free Energies -615.122403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 0.1084 0.0008 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9534 -81.6818 -84.1384 -1.3016 -0.0009 -0.0007

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