GENERAL INFO

Title: 000241602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.428763447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7315 0.2813 2.0094 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3392 -68.6051 -78.6800 1.2828 2.8062 -1.8613

JOB |

Energies

Energy Value Units
SCF Done: -651.428757271 Eh
Zero-point correction 0.216886 Eh
Thermal correction to Energy 0.232029 Eh
Thermal correction to Enthalpy 0.232973 Eh
Thermal correction to Gibbs Free Energy 0.173131 Eh
Sum of electronic and zero-point Energies -651.211871 Eh
Sum of electronic and thermal Energies -651.196728 Eh
Sum of electronic and thermal Enthalpies -651.195784 Eh
Sum of electronic and thermal Free Energies -651.255626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9179 -0.6781 -1.7258 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0377 -69.3931 -77.9233 0.3113 3.7735 -3.2990

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