GENERAL INFO

Title: 000292672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25N3O
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: -1281.63750599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8544 8.6687 0.2849 8.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6178 -179.7527 -183.4680 6.6983 3.7984 2.7853

JOB |

Energies

Energy Value Units
SCF Done: -1281.63749480 Eh
Zero-point correction 0.450902 Eh
Thermal correction to Energy 0.477025 Eh
Thermal correction to Enthalpy 0.477969 Eh
Thermal correction to Gibbs Free Energy 0.391570 Eh
Sum of electronic and zero-point Energies -1281.186592 Eh
Sum of electronic and thermal Energies -1281.160470 Eh
Sum of electronic and thermal Enthalpies -1281.159526 Eh
Sum of electronic and thermal Free Energies -1281.245925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7256 8.6834 -0.1626 8.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4203 -179.6100 -183.6683 -6.9672 2.8522 -3.0726

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