GENERAL INFO

Title: 000000335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -346.308820973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 -1.1253 0.0000 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3798 -36.8258 -51.5376 -0.2122 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -346.308821784 Eh
Zero-point correction 0.129368 Eh
Thermal correction to Energy 0.136728 Eh
Thermal correction to Enthalpy 0.137672 Eh
Thermal correction to Gibbs Free Energy 0.098025 Eh
Sum of electronic and zero-point Energies -346.179454 Eh
Sum of electronic and thermal Energies -346.172093 Eh
Sum of electronic and thermal Enthalpies -346.171149 Eh
Sum of electronic and thermal Free Energies -346.210797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5528 1.1039 0.0000 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2979 -36.8355 -51.5375 0.2533 0.0000 -0.0002

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