GENERAL INFO

Title: 000114515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.513881724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4221 0.0002 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5694 -78.9179 -77.4108 0.0012 -13.8879 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -690.513880715 Eh
Zero-point correction 0.244089 Eh
Thermal correction to Energy 0.260372 Eh
Thermal correction to Enthalpy 0.261316 Eh
Thermal correction to Gibbs Free Energy 0.195146 Eh
Sum of electronic and zero-point Energies -690.269792 Eh
Sum of electronic and thermal Energies -690.253509 Eh
Sum of electronic and thermal Enthalpies -690.252565 Eh
Sum of electronic and thermal Free Energies -690.318735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4221 0.0000 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4739 -78.7638 -77.5063 0.0006 -14.0283 0.0000

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