GENERAL INFO

Title: 000158329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.93394261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2218 -0.9910 -0.0585 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1709 -117.1650 -144.5075 -10.5333 -3.8700 0.5859

JOB |

Energies

Energy Value Units
SCF Done: -1164.93394328 Eh
Zero-point correction 0.341849 Eh
Thermal correction to Energy 0.364086 Eh
Thermal correction to Enthalpy 0.365030 Eh
Thermal correction to Gibbs Free Energy 0.291018 Eh
Sum of electronic and zero-point Energies -1164.592095 Eh
Sum of electronic and thermal Energies -1164.569857 Eh
Sum of electronic and thermal Enthalpies -1164.568913 Eh
Sum of electronic and thermal Free Energies -1164.642925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5218 1.1491 -0.1102 1.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4971 -117.5520 -144.5511 9.2232 2.6704 -0.7480

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