GENERAL INFO

Title: 000250464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156188
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: -462.831298193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6415 0.7304 -0.7677 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0177 -63.1675 -66.2436 -0.1098 0.2373 1.4165

JOB |

Energies

Energy Value Units
SCF Done: -462.831287991 Eh
Zero-point correction 0.190443 Eh
Thermal correction to Energy 0.201213 Eh
Thermal correction to Enthalpy 0.202157 Eh
Thermal correction to Gibbs Free Energy 0.152731 Eh
Sum of electronic and zero-point Energies -462.640845 Eh
Sum of electronic and thermal Energies -462.630075 Eh
Sum of electronic and thermal Enthalpies -462.629131 Eh
Sum of electronic and thermal Free Energies -462.678557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 -0.6786 -0.8550 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3687 -62.8664 -66.5371 0.0199 -0.2778 -1.0226

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