GENERAL INFO

Title: 000286026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N3
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: -1129.20848117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9180 2.0418 -2.7117 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3492 -150.2353 -154.3903 -4.0797 -2.5474 -4.8217

JOB |

Energies

Energy Value Units
SCF Done: -1129.20839788 Eh
Zero-point correction 0.414443 Eh
Thermal correction to Energy 0.437909 Eh
Thermal correction to Enthalpy 0.438853 Eh
Thermal correction to Gibbs Free Energy 0.360542 Eh
Sum of electronic and zero-point Energies -1128.793955 Eh
Sum of electronic and thermal Energies -1128.770489 Eh
Sum of electronic and thermal Enthalpies -1128.769545 Eh
Sum of electronic and thermal Free Energies -1128.847856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2436 1.9492 2.5234 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1494 -149.5585 -155.3708 -0.1292 -5.4247 4.4273

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