GENERAL INFO

Title: 000106521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84429
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: -462.851388348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 -2.5990 -0.2043 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5485 -74.5391 -60.0667 9.1252 0.7156 -1.3754

JOB |

Energies

Energy Value Units
SCF Done: -462.851383415 Eh
Zero-point correction 0.189599 Eh
Thermal correction to Energy 0.199849 Eh
Thermal correction to Enthalpy 0.200794 Eh
Thermal correction to Gibbs Free Energy 0.152709 Eh
Sum of electronic and zero-point Energies -462.661784 Eh
Sum of electronic and thermal Energies -462.651534 Eh
Sum of electronic and thermal Enthalpies -462.650590 Eh
Sum of electronic and thermal Free Energies -462.698675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 -2.5876 0.2904 2.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1755 -74.5860 -60.1736 -8.8090 0.9856 1.8588

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