GENERAL INFO

Title: 000020169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 4
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: -1035.60954177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5354 1.1751 -2.0791 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1013 -140.4719 -135.4278 2.8047 -0.1077 -0.6910

JOB |

Energies

Energy Value Units
SCF Done: -1035.60947333 Eh
Zero-point correction 0.344748 Eh
Thermal correction to Energy 0.366488 Eh
Thermal correction to Enthalpy 0.367432 Eh
Thermal correction to Gibbs Free Energy 0.290126 Eh
Sum of electronic and zero-point Energies -1035.264725 Eh
Sum of electronic and thermal Energies -1035.242985 Eh
Sum of electronic and thermal Enthalpies -1035.242041 Eh
Sum of electronic and thermal Free Energies -1035.319348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -1.0058 1.9483 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8073 -139.2668 -135.7489 -6.5788 1.3271 -1.0338

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