GENERAL INFO

Title: 000095593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.850515169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9016 -0.9817 0.0188 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4172 -60.3339 -66.3534 4.5013 2.3811 -2.8073

JOB |

Energies

Energy Value Units
SCF Done: -462.850507839 Eh
Zero-point correction 0.190174 Eh
Thermal correction to Energy 0.201059 Eh
Thermal correction to Enthalpy 0.202003 Eh
Thermal correction to Gibbs Free Energy 0.151963 Eh
Sum of electronic and zero-point Energies -462.660334 Eh
Sum of electronic and thermal Energies -462.649449 Eh
Sum of electronic and thermal Enthalpies -462.648505 Eh
Sum of electronic and thermal Free Energies -462.698544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8884 -1.0137 -0.1027 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5538 -59.8425 -66.8888 4.2042 2.8751 -2.2341

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