GENERAL INFO

Title: 000034044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -805.730750679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9589 -5.6313 0.1050 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5917 -118.8633 -98.1632 -4.7103 -3.7080 5.1665

JOB |

Energies

Energy Value Units
SCF Done: -805.730738708 Eh
Zero-point correction 0.270762 Eh
Thermal correction to Energy 0.288203 Eh
Thermal correction to Enthalpy 0.289147 Eh
Thermal correction to Gibbs Free Energy 0.221633 Eh
Sum of electronic and zero-point Energies -805.459976 Eh
Sum of electronic and thermal Energies -805.442536 Eh
Sum of electronic and thermal Enthalpies -805.441592 Eh
Sum of electronic and thermal Free Energies -805.509105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8948 -5.6519 0.1614 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3429 -119.4309 -97.7721 4.2073 -3.9843 -4.1331

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