GENERAL INFO

Title: 000280647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O7
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: -1522.55928413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7115 2.7900 0.7379 5.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7761 -178.3845 -196.5035 -5.1031 15.4319 4.4374

JOB |

Energies

Energy Value Units
SCF Done: -1522.55918474 Eh
Zero-point correction 0.389366 Eh
Thermal correction to Energy 0.418480 Eh
Thermal correction to Enthalpy 0.419424 Eh
Thermal correction to Gibbs Free Energy 0.322819 Eh
Sum of electronic and zero-point Energies -1522.169819 Eh
Sum of electronic and thermal Energies -1522.140705 Eh
Sum of electronic and thermal Enthalpies -1522.139761 Eh
Sum of electronic and thermal Free Energies -1522.236366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1835 1.0520 -1.5999 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9166 -192.4305 -187.1423 17.0312 7.1191 -10.7998

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