GENERAL INFO

Title: 000297183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O
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: -346.257376347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4131 1.3538 1.2720 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9210 -44.3203 -45.9233 4.5991 4.2002 -0.9144

JOB |

Energies

Energy Value Units
SCF Done: -346.257376837 Eh
Zero-point correction 0.129209 Eh
Thermal correction to Energy 0.135827 Eh
Thermal correction to Enthalpy 0.136771 Eh
Thermal correction to Gibbs Free Energy 0.098250 Eh
Sum of electronic and zero-point Energies -346.128167 Eh
Sum of electronic and thermal Energies -346.121550 Eh
Sum of electronic and thermal Enthalpies -346.120605 Eh
Sum of electronic and thermal Free Energies -346.159127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3248 1.5250 1.2434 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3493 -44.9870 -45.8413 5.2517 4.0266 -1.1641

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