GENERAL INFO

Title: 000298169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H25N
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: -1249.33299981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 -0.7494 -0.6150 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4944 -174.0134 -177.4318 1.6292 1.8217 5.1991

JOB |

Energies

Energy Value Units
SCF Done: -1249.33294818 Eh
Zero-point correction 0.460574 Eh
Thermal correction to Energy 0.485576 Eh
Thermal correction to Enthalpy 0.486520 Eh
Thermal correction to Gibbs Free Energy 0.404961 Eh
Sum of electronic and zero-point Energies -1248.872374 Eh
Sum of electronic and thermal Energies -1248.847373 Eh
Sum of electronic and thermal Enthalpies -1248.846428 Eh
Sum of electronic and thermal Free Energies -1248.927987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3251 0.7803 0.5558 1.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3815 -173.3534 -178.2039 -1.7741 -2.0442 4.7611

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