GENERAL INFO

Title: 000287602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.423181669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 1.2477 0.0132 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6047 -136.5365 -131.0900 -3.9253 3.7447 -12.2319

JOB |

Energies

Energy Value Units
SCF Done: -960.423126862 Eh
Zero-point correction 0.343465 Eh
Thermal correction to Energy 0.362488 Eh
Thermal correction to Enthalpy 0.363432 Eh
Thermal correction to Gibbs Free Energy 0.295431 Eh
Sum of electronic and zero-point Energies -960.079662 Eh
Sum of electronic and thermal Energies -960.060639 Eh
Sum of electronic and thermal Enthalpies -960.059695 Eh
Sum of electronic and thermal Free Energies -960.127696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 -1.2337 0.0649 1.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5622 -135.4537 -132.2210 -3.7658 -3.8267 12.4327

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