GENERAL INFO

Title: 000051724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1297.14175146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0899 -2.9737 1.7871 3.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8359 -173.8253 -152.5106 3.2362 16.3835 0.9597

JOB |

Energies

Energy Value Units
SCF Done: -1297.14171417 Eh
Zero-point correction 0.377481 Eh
Thermal correction to Energy 0.403352 Eh
Thermal correction to Enthalpy 0.404297 Eh
Thermal correction to Gibbs Free Energy 0.319056 Eh
Sum of electronic and zero-point Energies -1296.764233 Eh
Sum of electronic and thermal Energies -1296.738362 Eh
Sum of electronic and thermal Enthalpies -1296.737418 Eh
Sum of electronic and thermal Free Energies -1296.822658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 3.0968 -1.4269 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9510 -174.3008 -151.0586 -1.1838 -16.3430 -1.6135

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