GENERAL INFO

Title: 000243417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147711
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: -500.154900379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9639 -1.3967 0.4518 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8396 -59.6580 -58.0301 3.8461 0.3628 -4.4730

JOB |

Energies

Energy Value Units
SCF Done: -500.154929698 Eh
Zero-point correction 0.201423 Eh
Thermal correction to Energy 0.214406 Eh
Thermal correction to Enthalpy 0.215350 Eh
Thermal correction to Gibbs Free Energy 0.160863 Eh
Sum of electronic and zero-point Energies -499.953507 Eh
Sum of electronic and thermal Energies -499.940523 Eh
Sum of electronic and thermal Enthalpies -499.939579 Eh
Sum of electronic and thermal Free Energies -499.994067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1794 -0.8923 -0.1866 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5218 -58.4017 -60.5911 -4.2530 -3.7959 2.2926

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