GENERAL INFO

Title: 000054477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 N 2 O 3
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: -970.774232634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7192 1.6946 -1.7659 2.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0826 -138.2457 -141.5784 -10.9812 -4.1689 1.2096

JOB |

Energies

Energy Value Units
SCF Done: -970.774213836 Eh
Zero-point correction 0.367184 Eh
Thermal correction to Energy 0.391439 Eh
Thermal correction to Enthalpy 0.392383 Eh
Thermal correction to Gibbs Free Energy 0.309211 Eh
Sum of electronic and zero-point Energies -970.407030 Eh
Sum of electronic and thermal Energies -970.382775 Eh
Sum of electronic and thermal Enthalpies -970.381831 Eh
Sum of electronic and thermal Free Energies -970.465003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 -1.6012 1.9211 2.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2763 -135.1829 -141.6685 12.6282 1.8691 1.9845

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