GENERAL INFO

Title: 000122419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.191738669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 0.5765 1.2958 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9800 -66.3817 -60.9793 -9.9232 1.8572 -1.8772

JOB |

Energies

Energy Value Units
SCF Done: -500.191727245 Eh
Zero-point correction 0.202859 Eh
Thermal correction to Energy 0.215541 Eh
Thermal correction to Enthalpy 0.216485 Eh
Thermal correction to Gibbs Free Energy 0.162196 Eh
Sum of electronic and zero-point Energies -499.988868 Eh
Sum of electronic and thermal Energies -499.976186 Eh
Sum of electronic and thermal Enthalpies -499.975242 Eh
Sum of electronic and thermal Free Energies -500.029532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 -0.7432 1.2150 1.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5989 -67.1096 -60.5999 -9.4568 -3.2472 0.8653

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