GENERAL INFO

Title: 000018506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1236.03525425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2584 0.0003 -0.3070 0.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6094 -163.9739 -158.5325 -0.0130 -1.1426 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -1236.03526446 Eh
Zero-point correction 0.336899 Eh
Thermal correction to Energy 0.359798 Eh
Thermal correction to Enthalpy 0.360742 Eh
Thermal correction to Gibbs Free Energy 0.284017 Eh
Sum of electronic and zero-point Energies -1235.698366 Eh
Sum of electronic and thermal Energies -1235.675467 Eh
Sum of electronic and thermal Enthalpies -1235.674523 Eh
Sum of electronic and thermal Free Energies -1235.751248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -0.0029 0.3100 0.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5358 -163.9747 -158.5139 0.0201 -1.5484 0.0087

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