GENERAL INFO

Title: 000009100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -348.660021592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 0.0002 -1.4726 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0365 -47.6552 -48.3008 -0.0005 4.9029 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -348.660011087 Eh
Zero-point correction 0.176068 Eh
Thermal correction to Energy 0.183528 Eh
Thermal correction to Enthalpy 0.184472 Eh
Thermal correction to Gibbs Free Energy 0.144671 Eh
Sum of electronic and zero-point Energies -348.483943 Eh
Sum of electronic and thermal Energies -348.476483 Eh
Sum of electronic and thermal Enthalpies -348.475539 Eh
Sum of electronic and thermal Free Energies -348.515340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3839 0.0000 1.5030 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0278 -47.6553 -48.4697 0.0000 5.0707 0.0000

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