GENERAL INFO

Title: 000137945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.267177014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 -0.3350 1.3037 1.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7286 -70.6506 -78.0865 -0.0644 1.2677 2.4822

JOB |

Energies

Energy Value Units
SCF Done: -577.267150471 Eh
Zero-point correction 0.222943 Eh
Thermal correction to Energy 0.236357 Eh
Thermal correction to Enthalpy 0.237301 Eh
Thermal correction to Gibbs Free Energy 0.180595 Eh
Sum of electronic and zero-point Energies -577.044208 Eh
Sum of electronic and thermal Energies -577.030794 Eh
Sum of electronic and thermal Enthalpies -577.029849 Eh
Sum of electronic and thermal Free Energies -577.086556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 0.0093 -1.4187 1.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2928 -69.9105 -78.4119 -0.0205 1.8401 -0.4984

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