GENERAL INFO

Title: 000272175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.60405113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9773 -0.9519 -0.4272 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5372 -127.4635 -132.5377 0.2504 5.0206 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -1035.60404005 Eh
Zero-point correction 0.342612 Eh
Thermal correction to Energy 0.364976 Eh
Thermal correction to Enthalpy 0.365920 Eh
Thermal correction to Gibbs Free Energy 0.288922 Eh
Sum of electronic and zero-point Energies -1035.261428 Eh
Sum of electronic and thermal Energies -1035.239064 Eh
Sum of electronic and thermal Enthalpies -1035.238120 Eh
Sum of electronic and thermal Free Energies -1035.315118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9868 -0.9497 -0.3844 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8687 -127.8722 -132.2897 1.1267 4.5300 -2.1297

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