GENERAL INFO

Title: 000031752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1154.76855394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6002 0.4482 -0.4249 1.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2377 -168.3520 -164.5609 -8.8248 -1.4758 -1.9682

JOB |

Energies

Energy Value Units
SCF Done: -1154.76862230 Eh
Zero-point correction 0.501722 Eh
Thermal correction to Energy 0.526414 Eh
Thermal correction to Enthalpy 0.527358 Eh
Thermal correction to Gibbs Free Energy 0.445289 Eh
Sum of electronic and zero-point Energies -1154.266900 Eh
Sum of electronic and thermal Energies -1154.242208 Eh
Sum of electronic and thermal Enthalpies -1154.241264 Eh
Sum of electronic and thermal Free Energies -1154.323334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5097 -0.7249 -0.3673 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5357 -170.3043 -165.0282 -6.5495 1.8744 2.6552

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