GENERAL INFO

Title: 000085790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -500.935861152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5282 -3.8031 -0.6569 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4617 -76.4400 -72.2195 -4.3553 -2.4309 0.6845

JOB |

Energies

Energy Value Units
SCF Done: -500.935857523 Eh
Zero-point correction 0.198966 Eh
Thermal correction to Energy 0.209110 Eh
Thermal correction to Enthalpy 0.210054 Eh
Thermal correction to Gibbs Free Energy 0.163477 Eh
Sum of electronic and zero-point Energies -500.736892 Eh
Sum of electronic and thermal Energies -500.726747 Eh
Sum of electronic and thermal Enthalpies -500.725803 Eh
Sum of electronic and thermal Free Energies -500.772381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 -3.8266 -0.5861 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1898 -76.8716 -72.1770 -3.6517 -2.3721 0.8180

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