GENERAL INFO

Title: 000247190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.718652085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 2.4234 0.3406 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0585 -60.7884 -57.8133 5.8043 0.2884 -1.2257

JOB |

Energies

Energy Value Units
SCF Done: -424.718638323 Eh
Zero-point correction 0.186897 Eh
Thermal correction to Energy 0.195219 Eh
Thermal correction to Enthalpy 0.196163 Eh
Thermal correction to Gibbs Free Energy 0.153525 Eh
Sum of electronic and zero-point Energies -424.531741 Eh
Sum of electronic and thermal Energies -424.523419 Eh
Sum of electronic and thermal Enthalpies -424.522475 Eh
Sum of electronic and thermal Free Energies -424.565113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8488 2.4153 -0.3040 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1525 -60.7788 -57.7637 -5.7134 0.1252 1.0354

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