GENERAL INFO

Title: 000213629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63690135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9166 2.3038 0.0050 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9263 -153.8129 -157.4351 27.8710 -12.5052 -2.9986

JOB |

Energies

Energy Value Units
SCF Done: -1130.63686614 Eh
Zero-point correction 0.452474 Eh
Thermal correction to Energy 0.477247 Eh
Thermal correction to Enthalpy 0.478191 Eh
Thermal correction to Gibbs Free Energy 0.392599 Eh
Sum of electronic and zero-point Energies -1130.184392 Eh
Sum of electronic and thermal Energies -1130.159619 Eh
Sum of electronic and thermal Enthalpies -1130.158675 Eh
Sum of electronic and thermal Free Energies -1130.244267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8355 2.4364 -0.0170 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7353 -155.3457 -157.7048 -27.7425 -12.0266 2.3581

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