GENERAL INFO

Title: 000283879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.849815832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8599 2.1813 -1.0792 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4692 -68.4753 -63.7580 -7.6530 2.4310 -3.3197

JOB |

Energies

Energy Value Units
SCF Done: -462.849794271 Eh
Zero-point correction 0.189885 Eh
Thermal correction to Energy 0.200733 Eh
Thermal correction to Enthalpy 0.201677 Eh
Thermal correction to Gibbs Free Energy 0.153145 Eh
Sum of electronic and zero-point Energies -462.659910 Eh
Sum of electronic and thermal Energies -462.649061 Eh
Sum of electronic and thermal Enthalpies -462.648117 Eh
Sum of electronic and thermal Free Energies -462.696649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 2.3622 0.1566 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3924 -64.1386 -67.8503 -7.5553 -1.8789 -2.7300

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