GENERAL INFO

Title: 000160254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -960.440433296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0243 5.7732 0.1424 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8012 -143.0616 -128.8575 15.7431 0.2132 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -960.440435932 Eh
Zero-point correction 0.342037 Eh
Thermal correction to Energy 0.361808 Eh
Thermal correction to Enthalpy 0.362752 Eh
Thermal correction to Gibbs Free Energy 0.293361 Eh
Sum of electronic and zero-point Energies -960.098399 Eh
Sum of electronic and thermal Energies -960.078628 Eh
Sum of electronic and thermal Enthalpies -960.077684 Eh
Sum of electronic and thermal Free Energies -960.147075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0190 -5.7739 -0.1842 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9564 -143.0139 -128.8468 -15.9496 -0.4968 0.2768

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