GENERAL INFO

Title: 000131601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 2 O 4 P 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: -1499.49632116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7585 3.3582 -1.6197 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4848 -183.4523 -181.0040 -20.8168 11.3854 9.1656

JOB |

Energies

Energy Value Units
SCF Done: -1499.49636061 Eh
Zero-point correction 0.353917 Eh
Thermal correction to Energy 0.382733 Eh
Thermal correction to Enthalpy 0.383678 Eh
Thermal correction to Gibbs Free Energy 0.286853 Eh
Sum of electronic and zero-point Energies -1499.142444 Eh
Sum of electronic and thermal Energies -1499.113627 Eh
Sum of electronic and thermal Enthalpies -1499.112683 Eh
Sum of electronic and thermal Free Energies -1499.209508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8162 3.4605 -1.2646 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9640 -184.4565 -180.7910 -23.3772 9.6312 9.9653

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