GENERAL INFO

Title: 000054904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1150.43208675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0458 -0.0034 0.0007 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0456 -136.3197 -156.9195 -0.0123 0.0026 9.0253

JOB |

Energies

Energy Value Units
SCF Done: -1150.43212731 Eh
Zero-point correction 0.422560 Eh
Thermal correction to Energy 0.446417 Eh
Thermal correction to Enthalpy 0.447361 Eh
Thermal correction to Gibbs Free Energy 0.368538 Eh
Sum of electronic and zero-point Energies -1150.009567 Eh
Sum of electronic and thermal Energies -1149.985710 Eh
Sum of electronic and thermal Enthalpies -1149.984766 Eh
Sum of electronic and thermal Free Energies -1150.063590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4215 0.0006 0.0040 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7595 -133.2555 -159.9818 -0.0089 -0.0169 -2.9944

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