GENERAL INFO

Title: 000003468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1133.16938513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0563 0.0022 0.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3106 -56.9468 -162.2327 -0.0050 12.3137 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1133.16941622 Eh
Zero-point correction 0.491114 Eh
Thermal correction to Energy 0.519435 Eh
Thermal correction to Enthalpy 0.520379 Eh
Thermal correction to Gibbs Free Energy 0.431088 Eh
Sum of electronic and zero-point Energies -1132.678303 Eh
Sum of electronic and thermal Energies -1132.649981 Eh
Sum of electronic and thermal Enthalpies -1132.649037 Eh
Sum of electronic and thermal Free Energies -1132.738328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0137 0.0018 0.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8847 -56.9428 -163.6590 0.0002 0.1493 0.0015

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