GENERAL INFO

Title: 000136891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69223
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: -346.266120792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6942 0.1447 -0.6682 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5079 -43.0667 -47.6845 1.0911 -2.8325 -1.4734

JOB |

Energies

Energy Value Units
SCF Done: -346.266192473 Eh
Zero-point correction 0.129014 Eh
Thermal correction to Energy 0.136075 Eh
Thermal correction to Enthalpy 0.137019 Eh
Thermal correction to Gibbs Free Energy 0.097514 Eh
Sum of electronic and zero-point Energies -346.137179 Eh
Sum of electronic and thermal Energies -346.130118 Eh
Sum of electronic and thermal Enthalpies -346.129174 Eh
Sum of electronic and thermal Free Energies -346.168678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7796 0.0180 0.0195 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6592 -42.7283 -47.1150 -0.0181 -0.0832 1.3240

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