GENERAL INFO

Title: 000012101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -385.559308012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -1.1263 -0.3060 1.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0909 -53.8440 -57.7220 2.3069 2.8372 0.5939

JOB |

Energies

Energy Value Units
SCF Done: -385.559308443 Eh
Zero-point correction 0.157567 Eh
Thermal correction to Energy 0.166245 Eh
Thermal correction to Enthalpy 0.167189 Eh
Thermal correction to Gibbs Free Energy 0.123662 Eh
Sum of electronic and zero-point Energies -385.401741 Eh
Sum of electronic and thermal Energies -385.393064 Eh
Sum of electronic and thermal Enthalpies -385.392120 Eh
Sum of electronic and thermal Free Energies -385.435646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 1.1241 0.3086 1.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0112 -53.7727 -57.7352 -2.3537 -2.8411 0.5851

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