GENERAL INFO

Title: 000180920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.64811194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -4.4314 1.1999 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7619 -130.4374 -147.3298 15.3403 -6.2848 -1.1304

JOB |

Energies

Energy Value Units
SCF Done: -1110.64811357 Eh
Zero-point correction 0.344896 Eh
Thermal correction to Energy 0.369464 Eh
Thermal correction to Enthalpy 0.370408 Eh
Thermal correction to Gibbs Free Energy 0.288238 Eh
Sum of electronic and zero-point Energies -1110.303217 Eh
Sum of electronic and thermal Energies -1110.278649 Eh
Sum of electronic and thermal Enthalpies -1110.277705 Eh
Sum of electronic and thermal Free Energies -1110.359875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1793 -4.2867 1.5837 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3545 -131.0215 -147.2151 13.3984 -9.1608 -1.8120

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