GENERAL INFO

Title: 000092218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.185253528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9174 -1.4110 0.4724 1.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8113 -76.2208 -69.8604 2.3590 -6.8020 -4.3591

JOB |

Energies

Energy Value Units
SCF Done: -539.185227068 Eh
Zero-point correction 0.217028 Eh
Thermal correction to Energy 0.229605 Eh
Thermal correction to Enthalpy 0.230549 Eh
Thermal correction to Gibbs Free Energy 0.178009 Eh
Sum of electronic and zero-point Energies -538.968199 Eh
Sum of electronic and thermal Energies -538.955622 Eh
Sum of electronic and thermal Enthalpies -538.954678 Eh
Sum of electronic and thermal Free Energies -539.007218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 -0.0185 1.5076 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4299 -73.4677 -73.4298 -5.3122 4.3456 -5.1240

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