GENERAL INFO

Title: 000023309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 N 1 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: -648.700762325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 0.4370 1.5252 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7747 -100.1556 -114.6696 1.6459 -1.1503 -1.7998

JOB |

Energies

Energy Value Units
SCF Done: -648.700852466 Eh
Zero-point correction 0.280675 Eh
Thermal correction to Energy 0.298212 Eh
Thermal correction to Enthalpy 0.299156 Eh
Thermal correction to Gibbs Free Energy 0.234042 Eh
Sum of electronic and zero-point Energies -648.420177 Eh
Sum of electronic and thermal Energies -648.402640 Eh
Sum of electronic and thermal Enthalpies -648.401696 Eh
Sum of electronic and thermal Free Energies -648.466811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7812 1.2292 -1.5473 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7977 -101.4297 -113.1270 -2.7399 3.3025 5.3946

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