GENERAL INFO

Title: 000108547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 3 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1278.24325277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0034 -5.0097 -1.4622 14.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5010 -160.3730 -176.5895 -22.3268 19.3490 10.7596

JOB |

Energies

Energy Value Units
SCF Done: -1278.24316963 Eh
Zero-point correction 0.397283 Eh
Thermal correction to Energy 0.423133 Eh
Thermal correction to Enthalpy 0.424077 Eh
Thermal correction to Gibbs Free Energy 0.337845 Eh
Sum of electronic and zero-point Energies -1277.845887 Eh
Sum of electronic and thermal Energies -1277.820037 Eh
Sum of electronic and thermal Enthalpies -1277.819092 Eh
Sum of electronic and thermal Free Energies -1277.905325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0087 5.1747 0.5712 14.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0104 -155.8130 -179.4219 16.7219 -22.5652 5.0671

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