GENERAL INFO

Title: 000061302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.056283844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9603 1.2501 0.2112 2.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0453 -64.5090 -69.2406 1.6590 -3.0199 -2.7587

JOB |

Energies

Energy Value Units
SCF Done: -464.056279091 Eh
Zero-point correction 0.213527 Eh
Thermal correction to Energy 0.224865 Eh
Thermal correction to Enthalpy 0.225809 Eh
Thermal correction to Gibbs Free Energy 0.175097 Eh
Sum of electronic and zero-point Energies -463.842752 Eh
Sum of electronic and thermal Energies -463.831414 Eh
Sum of electronic and thermal Enthalpies -463.830470 Eh
Sum of electronic and thermal Free Energies -463.881182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 -1.2313 0.3613 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9463 -63.8594 -69.8446 1.8539 2.9338 2.1060

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