GENERAL INFO

Title: 000089356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.51572437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1587 -0.1298 -1.1398 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
2.8624 -165.6378 -115.1189 -4.6852 5.3775 -5.2631

JOB |

Energies

Energy Value Units
SCF Done: -1075.51572184 Eh
Zero-point correction 0.433549 Eh
Thermal correction to Energy 0.457165 Eh
Thermal correction to Enthalpy 0.458110 Eh
Thermal correction to Gibbs Free Energy 0.379140 Eh
Sum of electronic and zero-point Energies -1075.082173 Eh
Sum of electronic and thermal Energies -1075.058556 Eh
Sum of electronic and thermal Enthalpies -1075.057612 Eh
Sum of electronic and thermal Free Energies -1075.136581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9360 -1.1561 -0.2932 2.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
1.8235 -113.6033 -166.2768 12.2609 1.0421 -0.1111

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