GENERAL INFO

Title: 000245827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.026665048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5108 0.3756 0.3173 0.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1932 -54.0887 -58.8041 0.4922 3.1481 -1.6827

JOB |

Energies

Energy Value Units
SCF Done: -425.026626425 Eh
Zero-point correction 0.201072 Eh
Thermal correction to Energy 0.211309 Eh
Thermal correction to Enthalpy 0.212253 Eh
Thermal correction to Gibbs Free Energy 0.164486 Eh
Sum of electronic and zero-point Energies -424.825554 Eh
Sum of electronic and thermal Energies -424.815317 Eh
Sum of electronic and thermal Enthalpies -424.814373 Eh
Sum of electronic and thermal Free Energies -424.862141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5314 -0.3048 0.3570 0.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9042 -53.6940 -59.4847 -0.2055 -2.7708 0.8552

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