GENERAL INFO

Title: 000274574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28N2
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: -1153.57073450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5771 1.4310 0.7093 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4499 -164.6860 -169.9292 0.9539 -2.1645 -8.6513

JOB |

Energies

Energy Value Units
SCF Done: -1153.57062249 Eh
Zero-point correction 0.472577 Eh
Thermal correction to Energy 0.499534 Eh
Thermal correction to Enthalpy 0.500478 Eh
Thermal correction to Gibbs Free Energy 0.410250 Eh
Sum of electronic and zero-point Energies -1153.098046 Eh
Sum of electronic and thermal Energies -1153.071088 Eh
Sum of electronic and thermal Enthalpies -1153.070144 Eh
Sum of electronic and thermal Free Energies -1153.160373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 1.4827 0.7184 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2858 -164.3016 -170.5376 -0.0361 -2.0521 -8.0393

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