GENERAL INFO

Title: 000264989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25N
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: -1097.09574444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 -0.2258 -0.6505 1.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7841 -157.4529 -154.6699 -5.8321 -1.5893 -0.3516

JOB |

Energies

Energy Value Units
SCF Done: -1097.09579752 Eh
Zero-point correction 0.435604 Eh
Thermal correction to Energy 0.459897 Eh
Thermal correction to Enthalpy 0.460841 Eh
Thermal correction to Gibbs Free Energy 0.380421 Eh
Sum of electronic and zero-point Energies -1096.660194 Eh
Sum of electronic and thermal Energies -1096.635900 Eh
Sum of electronic and thermal Enthalpies -1096.634956 Eh
Sum of electronic and thermal Free Energies -1096.715376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0961 0.2443 0.5785 1.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9787 -156.0321 -156.8278 3.3063 -4.7648 1.7529

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