GENERAL INFO

Title: 000253303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H25NOP2
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: -1968.70333932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -1.9367 -1.7844 4.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6391 -194.1881 -193.2068 1.2234 2.9503 -2.4358

JOB |

Energies

Energy Value Units
SCF Done: -1968.70329139 Eh
Zero-point correction 0.457726 Eh
Thermal correction to Energy 0.487293 Eh
Thermal correction to Enthalpy 0.488238 Eh
Thermal correction to Gibbs Free Energy 0.393944 Eh
Sum of electronic and zero-point Energies -1968.245565 Eh
Sum of electronic and thermal Energies -1968.215998 Eh
Sum of electronic and thermal Enthalpies -1968.215054 Eh
Sum of electronic and thermal Free Energies -1968.309348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8428 1.5878 2.6824 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5368 -192.7460 -194.9186 0.2096 -2.6141 -2.2355

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