GENERAL INFO

Title: 000003965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -807.041976777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5172 -2.8238 -2.4449 3.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2606 -105.6295 -107.0139 -11.4758 -0.5187 -3.4987

JOB |

Energies

Energy Value Units
SCF Done: -807.041987945 Eh
Zero-point correction 0.295423 Eh
Thermal correction to Energy 0.312975 Eh
Thermal correction to Enthalpy 0.313919 Eh
Thermal correction to Gibbs Free Energy 0.246662 Eh
Sum of electronic and zero-point Energies -806.746565 Eh
Sum of electronic and thermal Energies -806.729013 Eh
Sum of electronic and thermal Enthalpies -806.728069 Eh
Sum of electronic and thermal Free Energies -806.795326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4192 2.8377 2.4478 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7260 -106.2721 -107.0499 11.7174 0.6085 -3.6880

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