GENERAL INFO

Title: 000274432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169891
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: -500.190016611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 0.3543 0.7133 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3725 -73.6792 -60.4029 8.0124 -0.7107 -2.6783

JOB |

Energies

Energy Value Units
SCF Done: -500.189999043 Eh
Zero-point correction 0.202864 Eh
Thermal correction to Energy 0.215324 Eh
Thermal correction to Enthalpy 0.216268 Eh
Thermal correction to Gibbs Free Energy 0.164254 Eh
Sum of electronic and zero-point Energies -499.987135 Eh
Sum of electronic and thermal Energies -499.974676 Eh
Sum of electronic and thermal Enthalpies -499.973731 Eh
Sum of electronic and thermal Free Energies -500.025745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5718 -0.4310 0.1331 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2954 -73.8276 -60.1654 7.7857 -0.2791 -2.2825

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