GENERAL INFO

Title: 000255625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12BrN
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: -760.264309167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4109 0.0755 0.1512 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4396 -107.1647 -133.3664 6.1901 -1.4968 1.2520

JOB |

Energies

Energy Value Units
SCF Done: -760.264275546 Eh
Zero-point correction 0.243773 Eh
Thermal correction to Energy 0.259213 Eh
Thermal correction to Enthalpy 0.260157 Eh
Thermal correction to Gibbs Free Energy 0.200798 Eh
Sum of electronic and zero-point Energies -760.020503 Eh
Sum of electronic and thermal Energies -760.005062 Eh
Sum of electronic and thermal Enthalpies -760.004118 Eh
Sum of electronic and thermal Free Energies -760.063478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 0.2862 0.1372 2.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8524 -106.8075 -132.7848 5.3483 -1.2128 3.6858

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