GENERAL INFO

Title: 000215377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O2
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: -1009.51793959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5852 -3.7198 2.4828 4.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8704 -122.0224 -138.4133 -13.7683 8.0154 -5.8484

JOB |

Energies

Energy Value Units
SCF Done: -1009.51791839 Eh
Zero-point correction 0.313596 Eh
Thermal correction to Energy 0.334316 Eh
Thermal correction to Enthalpy 0.335260 Eh
Thermal correction to Gibbs Free Energy 0.260029 Eh
Sum of electronic and zero-point Energies -1009.204323 Eh
Sum of electronic and thermal Energies -1009.183602 Eh
Sum of electronic and thermal Enthalpies -1009.182658 Eh
Sum of electronic and thermal Free Energies -1009.257890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3244 -3.9989 -2.1836 4.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1555 -120.1165 -138.3944 14.4969 8.3210 5.3431

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