GENERAL INFO

Title: 000089262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58177
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: -577.255345889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0744 1.5879 -2.6473 5.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6196 -77.5488 -76.6669 -12.1922 0.3323 3.3748

JOB |

Energies

Energy Value Units
SCF Done: -577.255334142 Eh
Zero-point correction 0.224842 Eh
Thermal correction to Energy 0.236733 Eh
Thermal correction to Enthalpy 0.237677 Eh
Thermal correction to Gibbs Free Energy 0.187231 Eh
Sum of electronic and zero-point Energies -577.030492 Eh
Sum of electronic and thermal Energies -577.018601 Eh
Sum of electronic and thermal Enthalpies -577.017657 Eh
Sum of electronic and thermal Free Energies -577.068103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1263 1.4010 2.6720 5.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9543 -78.3461 -76.8988 12.8128 0.1506 -3.3846

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