GENERAL INFO

Title: 000263181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.688039956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 0.3812 -0.2950 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2428 -78.8731 -91.5868 8.4792 10.8340 -3.6971

JOB |

Energies

Energy Value Units
SCF Done: -690.688016852 Eh
Zero-point correction 0.244955 Eh
Thermal correction to Energy 0.261240 Eh
Thermal correction to Enthalpy 0.262184 Eh
Thermal correction to Gibbs Free Energy 0.196708 Eh
Sum of electronic and zero-point Energies -690.443061 Eh
Sum of electronic and thermal Energies -690.426777 Eh
Sum of electronic and thermal Enthalpies -690.425833 Eh
Sum of electronic and thermal Free Energies -690.491309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 -0.4116 -0.2615 0.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8052 -87.4699 -83.4266 7.1866 -11.5781 6.9989

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