GENERAL INFO

Title: 000099652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3 O 2
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: -1047.61654184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 0.7215 0.8574 1.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5315 -132.0575 -139.6299 -0.0134 7.2213 -1.5052

JOB |

Energies

Energy Value Units
SCF Done: -1047.61648008 Eh
Zero-point correction 0.322725 Eh
Thermal correction to Energy 0.342468 Eh
Thermal correction to Enthalpy 0.343412 Eh
Thermal correction to Gibbs Free Energy 0.274019 Eh
Sum of electronic and zero-point Energies -1047.293755 Eh
Sum of electronic and thermal Energies -1047.274012 Eh
Sum of electronic and thermal Enthalpies -1047.273068 Eh
Sum of electronic and thermal Free Energies -1047.342461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 -0.3097 0.9881 1.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0652 -132.5844 -140.1648 -1.5711 -1.7090 -2.6919

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