GENERAL INFO

Title: 000061310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.830844924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 1.3680 0.0884 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0685 -58.8798 -55.2835 -3.5973 1.3392 -0.5210

JOB |

Energies

Energy Value Units
SCF Done: -423.830849239 Eh
Zero-point correction 0.176086 Eh
Thermal correction to Energy 0.187236 Eh
Thermal correction to Enthalpy 0.188180 Eh
Thermal correction to Gibbs Free Energy 0.138298 Eh
Sum of electronic and zero-point Energies -423.654763 Eh
Sum of electronic and thermal Energies -423.643613 Eh
Sum of electronic and thermal Enthalpies -423.642669 Eh
Sum of electronic and thermal Free Energies -423.692551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1088 -1.3732 0.0383 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1266 -59.0354 -55.2259 3.5011 -1.6673 -0.1458

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