GENERAL INFO

Title: 000010873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6319
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: -424.789475610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 0.0004 1.3643 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1735 -55.0291 -62.6630 0.0011 5.2157 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -424.789475552 Eh
Zero-point correction 0.185378 Eh
Thermal correction to Energy 0.194550 Eh
Thermal correction to Enthalpy 0.195494 Eh
Thermal correction to Gibbs Free Energy 0.150460 Eh
Sum of electronic and zero-point Energies -424.604097 Eh
Sum of electronic and thermal Energies -424.594926 Eh
Sum of electronic and thermal Enthalpies -424.593982 Eh
Sum of electronic and thermal Free Energies -424.639015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5664 -0.0004 1.3636 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3888 -55.0291 -62.6781 0.0010 -4.9296 0.0009

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