GENERAL INFO

Title: 000086068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.463618976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 -5.7793 0.6245 5.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2926 -83.0541 -80.8846 -9.1300 9.5666 -0.5924

JOB |

Energies

Energy Value Units
SCF Done: -651.463586530 Eh
Zero-point correction 0.219459 Eh
Thermal correction to Energy 0.233529 Eh
Thermal correction to Enthalpy 0.234473 Eh
Thermal correction to Gibbs Free Energy 0.176163 Eh
Sum of electronic and zero-point Energies -651.244127 Eh
Sum of electronic and thermal Energies -651.230057 Eh
Sum of electronic and thermal Enthalpies -651.229113 Eh
Sum of electronic and thermal Free Energies -651.287424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5752 -4.0780 4.2141 5.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6112 -81.1816 -83.5516 14.0179 -0.6612 2.6387

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