GENERAL INFO

Title: 000174872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.185914243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8420 3.7740 -0.9243 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3497 -109.5712 -107.7015 -14.1838 0.5535 -1.0566

JOB |

Energies

Energy Value Units
SCF Done: -808.185922467 Eh
Zero-point correction 0.319195 Eh
Thermal correction to Energy 0.335568 Eh
Thermal correction to Enthalpy 0.336512 Eh
Thermal correction to Gibbs Free Energy 0.277613 Eh
Sum of electronic and zero-point Energies -807.866727 Eh
Sum of electronic and thermal Energies -807.850355 Eh
Sum of electronic and thermal Enthalpies -807.849411 Eh
Sum of electronic and thermal Free Energies -807.908310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8414 3.7726 0.9319 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7364 -109.7425 -107.7459 14.5036 0.6636 0.8879

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