GENERAL INFO

Title: 000134454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1158.64295167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2894 -0.8767 5.1820 10.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9508 -148.2461 -152.1964 -40.9394 14.9034 7.1697

JOB |

Energies

Energy Value Units
SCF Done: -1158.64289428 Eh
Zero-point correction 0.297815 Eh
Thermal correction to Energy 0.319832 Eh
Thermal correction to Enthalpy 0.320776 Eh
Thermal correction to Gibbs Free Energy 0.244217 Eh
Sum of electronic and zero-point Energies -1158.345080 Eh
Sum of electronic and thermal Energies -1158.323063 Eh
Sum of electronic and thermal Enthalpies -1158.322118 Eh
Sum of electronic and thermal Free Energies -1158.398678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4122 -4.5659 2.1127 10.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4760 -156.6792 -144.5231 -35.3404 -16.7958 -3.2106

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