GENERAL INFO

Title: 000256017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22N2
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: -1149.96120380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9952 -2.2993 1.1949 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7302 -147.5928 -165.0493 -9.7861 7.5208 -6.4947

JOB |

Energies

Energy Value Units
SCF Done: -1149.96123920 Eh
Zero-point correction 0.406469 Eh
Thermal correction to Energy 0.430780 Eh
Thermal correction to Enthalpy 0.431724 Eh
Thermal correction to Gibbs Free Energy 0.346945 Eh
Sum of electronic and zero-point Energies -1149.554770 Eh
Sum of electronic and thermal Energies -1149.530459 Eh
Sum of electronic and thermal Enthalpies -1149.529515 Eh
Sum of electronic and thermal Free Energies -1149.614294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 2.6769 -0.0180 2.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1874 -143.6726 -166.4712 10.8660 -2.6736 2.8901

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