GENERAL INFO

Title: 000266692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.028517979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 -0.0988 1.0553 1.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6021 -86.5375 -118.9248 -0.2691 4.3649 -1.8469

JOB |

Energies

Energy Value Units
SCF Done: -807.028471019 Eh
Zero-point correction 0.295337 Eh
Thermal correction to Energy 0.311953 Eh
Thermal correction to Enthalpy 0.312898 Eh
Thermal correction to Gibbs Free Energy 0.249617 Eh
Sum of electronic and zero-point Energies -806.733134 Eh
Sum of electronic and thermal Energies -806.716518 Eh
Sum of electronic and thermal Enthalpies -806.715573 Eh
Sum of electronic and thermal Free Energies -806.778854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6985 -0.1409 1.1428 1.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2316 -87.1524 -119.3130 -2.5215 2.9359 -3.0104

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