GENERAL INFO

Title: 000043739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Br 1 N 2 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: -703.882454855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6677 -0.7248 -1.1738 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3775 -108.2135 -112.3236 -4.1508 -1.4724 3.8025

JOB |

Energies

Energy Value Units
SCF Done: -703.882377785 Eh
Zero-point correction 0.295458 Eh
Thermal correction to Energy 0.313775 Eh
Thermal correction to Enthalpy 0.314719 Eh
Thermal correction to Gibbs Free Energy 0.245883 Eh
Sum of electronic and zero-point Energies -703.586920 Eh
Sum of electronic and thermal Energies -703.568603 Eh
Sum of electronic and thermal Enthalpies -703.567658 Eh
Sum of electronic and thermal Free Energies -703.636495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 -0.8007 -0.8947 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1685 -106.6643 -113.1740 -2.8413 0.3820 3.4012

Report data Creative Commons License
This HTML file Creative Commons License