GENERAL INFO

Title: 000192356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Br 1 N 1 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: -1184.30429106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8928 -1.1527 -1.1340 1.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6630 -170.5366 -188.2646 10.2351 19.0202 4.6692

JOB |

Energies

Energy Value Units
SCF Done: -1184.30425669 Eh
Zero-point correction 0.439106 Eh
Thermal correction to Energy 0.464191 Eh
Thermal correction to Enthalpy 0.465135 Eh
Thermal correction to Gibbs Free Energy 0.381191 Eh
Sum of electronic and zero-point Energies -1183.865151 Eh
Sum of electronic and thermal Energies -1183.840066 Eh
Sum of electronic and thermal Enthalpies -1183.839122 Eh
Sum of electronic and thermal Free Energies -1183.923065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 1.1073 -1.3231 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3265 -165.8375 -181.3037 -6.4812 -2.8599 -22.8767

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