GENERAL INFO

Title: 000088585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56452
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: -1275.21245988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 3.0515 1.3907 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7485 -159.3467 -168.3451 3.3933 -6.1852 -2.0419

JOB |

Energies

Energy Value Units
SCF Done: -1275.21242360 Eh
Zero-point correction 0.362744 Eh
Thermal correction to Energy 0.387451 Eh
Thermal correction to Enthalpy 0.388395 Eh
Thermal correction to Gibbs Free Energy 0.302293 Eh
Sum of electronic and zero-point Energies -1274.849680 Eh
Sum of electronic and thermal Energies -1274.824972 Eh
Sum of electronic and thermal Enthalpies -1274.824028 Eh
Sum of electronic and thermal Free Energies -1274.910131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4375 -2.7152 -1.9816 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9898 -158.5672 -168.4310 -4.2621 6.7588 -0.0022

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