GENERAL INFO

Title: 000007465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.809670886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4313 1.6414 0.0001 1.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5984 -55.4565 -64.7090 6.9124 0.0003 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -424.809666753 Eh
Zero-point correction 0.184942 Eh
Thermal correction to Energy 0.195033 Eh
Thermal correction to Enthalpy 0.195977 Eh
Thermal correction to Gibbs Free Energy 0.149610 Eh
Sum of electronic and zero-point Energies -424.624725 Eh
Sum of electronic and thermal Energies -424.614634 Eh
Sum of electronic and thermal Enthalpies -424.613689 Eh
Sum of electronic and thermal Free Energies -424.660057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4129 1.6461 -0.0001 1.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5135 -55.5987 -64.7090 -7.0508 0.0003 -0.0016

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