GENERAL INFO

Title: 000109429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -883.382911763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -0.9617 -2.6887 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7989 -106.5435 -122.7690 0.7650 -6.6461 -4.3226

JOB |

Energies

Energy Value Units
SCF Done: -883.382900267 Eh
Zero-point correction 0.320558 Eh
Thermal correction to Energy 0.340755 Eh
Thermal correction to Enthalpy 0.341699 Eh
Thermal correction to Gibbs Free Energy 0.269563 Eh
Sum of electronic and zero-point Energies -883.062342 Eh
Sum of electronic and thermal Energies -883.042146 Eh
Sum of electronic and thermal Enthalpies -883.041201 Eh
Sum of electronic and thermal Free Energies -883.113338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6035 1.4503 -2.4635 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1640 -108.3164 -121.7487 -1.5823 6.7506 6.4655

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