GENERAL INFO

Title: 000006054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3897
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: -385.547271321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7181 -1.5737 1.1665 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8493 -52.4104 -55.0610 -4.2340 5.2493 1.2742

JOB |

Energies

Energy Value Units
SCF Done: -385.547269126 Eh
Zero-point correction 0.158506 Eh
Thermal correction to Energy 0.166903 Eh
Thermal correction to Enthalpy 0.167847 Eh
Thermal correction to Gibbs Free Energy 0.124747 Eh
Sum of electronic and zero-point Energies -385.388764 Eh
Sum of electronic and thermal Energies -385.380366 Eh
Sum of electronic and thermal Enthalpies -385.379422 Eh
Sum of electronic and thermal Free Energies -385.422522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 -1.7978 -0.9308 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0900 -51.2475 -55.1879 5.0714 4.4156 -1.1990

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