GENERAL INFO

Title: 000001937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Br 1 N 4 O 1
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: -964.369541221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3692 -1.7554 2.5744 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7195 -131.4778 -147.5177 -6.4241 5.7711 -3.6921

JOB |

Energies

Energy Value Units
SCF Done: -964.369459252 Eh
Zero-point correction 0.309750 Eh
Thermal correction to Energy 0.330853 Eh
Thermal correction to Enthalpy 0.331797 Eh
Thermal correction to Gibbs Free Energy 0.255796 Eh
Sum of electronic and zero-point Energies -964.059709 Eh
Sum of electronic and thermal Energies -964.038606 Eh
Sum of electronic and thermal Enthalpies -964.037662 Eh
Sum of electronic and thermal Free Energies -964.113663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0204 -3.3111 1.2923 5.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8871 -135.0856 -147.3733 -8.1179 3.0399 2.9186

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