GENERAL INFO

Title: 000275736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.197476898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0361 -0.1417 -0.1514 0.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3282 -67.4283 -59.9801 0.0415 -0.3603 -1.8947

JOB |

Energies

Energy Value Units
SCF Done: -500.197473899 Eh
Zero-point correction 0.202901 Eh
Thermal correction to Energy 0.215629 Eh
Thermal correction to Enthalpy 0.216573 Eh
Thermal correction to Gibbs Free Energy 0.162713 Eh
Sum of electronic and zero-point Energies -499.994573 Eh
Sum of electronic and thermal Energies -499.981845 Eh
Sum of electronic and thermal Enthalpies -499.980901 Eh
Sum of electronic and thermal Free Energies -500.034761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 -0.1043 0.1787 0.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3227 -66.1892 -61.2722 0.2802 0.1868 3.3632

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