GENERAL INFO

Title: 000178852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1221.06862400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6682 -0.1479 1.7291 3.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2339 -145.6551 -155.4793 1.8970 -8.5363 -1.7428

JOB |

Energies

Energy Value Units
SCF Done: -1221.06852834 Eh
Zero-point correction 0.364212 Eh
Thermal correction to Energy 0.390264 Eh
Thermal correction to Enthalpy 0.391209 Eh
Thermal correction to Gibbs Free Energy 0.304505 Eh
Sum of electronic and zero-point Energies -1220.704316 Eh
Sum of electronic and thermal Energies -1220.678264 Eh
Sum of electronic and thermal Enthalpies -1220.677320 Eh
Sum of electronic and thermal Free Energies -1220.764023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5513 -0.0289 1.9023 3.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9083 -143.8479 -157.0455 5.7734 -5.6049 -1.0821

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