GENERAL INFO

Title: 000253156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158518
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: -500.171254403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8387 1.2594 -1.3766 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3161 -60.0914 -60.4511 8.2512 -3.8507 -1.9638

JOB |

Energies

Energy Value Units
SCF Done: -500.171223710 Eh
Zero-point correction 0.203763 Eh
Thermal correction to Energy 0.215235 Eh
Thermal correction to Enthalpy 0.216179 Eh
Thermal correction to Gibbs Free Energy 0.167313 Eh
Sum of electronic and zero-point Energies -499.967461 Eh
Sum of electronic and thermal Energies -499.955989 Eh
Sum of electronic and thermal Enthalpies -499.955044 Eh
Sum of electronic and thermal Free Energies -500.003911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 2.1040 -0.4068 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6114 -63.0976 -61.7336 9.6774 0.2203 -3.5694

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