GENERAL INFO

Title: 000231514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.228584908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1323 -0.9220 -1.6532 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0453 -91.0113 -115.4501 3.9976 6.3442 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -808.228594525 Eh
Zero-point correction 0.319758 Eh
Thermal correction to Energy 0.337142 Eh
Thermal correction to Enthalpy 0.338086 Eh
Thermal correction to Gibbs Free Energy 0.274098 Eh
Sum of electronic and zero-point Energies -807.908836 Eh
Sum of electronic and thermal Energies -807.891453 Eh
Sum of electronic and thermal Enthalpies -807.890509 Eh
Sum of electronic and thermal Free Energies -807.954497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 1.1298 -1.5240 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1637 -93.8207 -114.6139 7.2242 -5.8521 3.2655

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