GENERAL INFO

Title: 000149127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1275.09001837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1113 -2.0125 1.5381 8.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9268 -183.7270 -156.2459 -9.9755 -16.1443 -2.2171

JOB |

Energies

Energy Value Units
SCF Done: -1275.08989683 Eh
Zero-point correction 0.358276 Eh
Thermal correction to Energy 0.384206 Eh
Thermal correction to Enthalpy 0.385150 Eh
Thermal correction to Gibbs Free Energy 0.300370 Eh
Sum of electronic and zero-point Energies -1274.731621 Eh
Sum of electronic and thermal Energies -1274.705691 Eh
Sum of electronic and thermal Enthalpies -1274.704746 Eh
Sum of electronic and thermal Free Energies -1274.789527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1596 4.2438 -1.7153 8.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0664 -188.1340 -156.6084 -0.2469 13.7952 -3.0402

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