GENERAL INFO

Title: 000205572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31N
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: -1024.54256579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4074 -0.1593 -0.7724 0.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7654 -154.8702 -153.2783 -1.1068 0.2707 2.4329

JOB |

Energies

Energy Value Units
SCF Done: -1024.54246805 Eh
Zero-point correction 0.489286 Eh
Thermal correction to Energy 0.515277 Eh
Thermal correction to Enthalpy 0.516221 Eh
Thermal correction to Gibbs Free Energy 0.429689 Eh
Sum of electronic and zero-point Energies -1024.053182 Eh
Sum of electronic and thermal Energies -1024.027191 Eh
Sum of electronic and thermal Enthalpies -1024.026247 Eh
Sum of electronic and thermal Free Energies -1024.112779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 0.3570 0.7065 0.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9086 -153.5051 -154.6742 1.0480 -0.4791 2.5049

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