GENERAL INFO

Title: 000083670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55254
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: -541.363189717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6769 -1.0148 -2.7097 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6129 -73.8832 -85.7896 -1.3847 -7.6965 -4.7029

JOB |

Energies

Energy Value Units
SCF Done: -541.363186042 Eh
Zero-point correction 0.245321 Eh
Thermal correction to Energy 0.259026 Eh
Thermal correction to Enthalpy 0.259971 Eh
Thermal correction to Gibbs Free Energy 0.204257 Eh
Sum of electronic and zero-point Energies -541.117865 Eh
Sum of electronic and thermal Energies -541.104160 Eh
Sum of electronic and thermal Enthalpies -541.103216 Eh
Sum of electronic and thermal Free Energies -541.158929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7555 -0.9847 -2.7003 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2892 -73.6836 -86.5355 -1.0145 -6.9416 -4.3835

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