GENERAL INFO

Title: 000118831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.60490274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0931 -2.3975 0.1202 2.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6681 -172.1261 -176.4130 -0.5847 0.0067 -0.7752

JOB |

Energies

Energy Value Units
SCF Done: -1321.60486493 Eh
Zero-point correction 0.440770 Eh
Thermal correction to Energy 0.468670 Eh
Thermal correction to Enthalpy 0.469614 Eh
Thermal correction to Gibbs Free Energy 0.376339 Eh
Sum of electronic and zero-point Energies -1321.164095 Eh
Sum of electronic and thermal Energies -1321.136195 Eh
Sum of electronic and thermal Enthalpies -1321.135251 Eh
Sum of electronic and thermal Free Energies -1321.228526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 2.3916 0.0087 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6555 -171.6094 -176.4197 -0.2425 0.8668 0.5092

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