GENERAL INFO

Title: 000198755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 Br 1 N 1 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: -1262.59543803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1552 3.1222 1.5147 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5372 -182.9529 -192.8308 -4.1491 7.6134 6.0695

JOB |

Energies

Energy Value Units
SCF Done: -1262.59522732 Eh
Zero-point correction 0.478201 Eh
Thermal correction to Energy 0.507091 Eh
Thermal correction to Enthalpy 0.508035 Eh
Thermal correction to Gibbs Free Energy 0.416741 Eh
Sum of electronic and zero-point Energies -1262.117026 Eh
Sum of electronic and thermal Energies -1262.088137 Eh
Sum of electronic and thermal Enthalpies -1262.087193 Eh
Sum of electronic and thermal Free Energies -1262.178486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2221 1.0195 -2.2949 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7582 -180.9224 -189.9368 -2.0410 9.8285 -2.2346

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