GENERAL INFO

Title: 000261080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O
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: -1153.77924145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5171 -2.1322 -1.0136 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5082 -159.0854 -163.7001 -1.5043 2.1297 -2.2192

JOB |

Energies

Energy Value Units
SCF Done: -1153.77917839 Eh
Zero-point correction 0.485759 Eh
Thermal correction to Energy 0.513673 Eh
Thermal correction to Enthalpy 0.514617 Eh
Thermal correction to Gibbs Free Energy 0.423916 Eh
Sum of electronic and zero-point Energies -1153.293419 Eh
Sum of electronic and thermal Energies -1153.265505 Eh
Sum of electronic and thermal Enthalpies -1153.264561 Eh
Sum of electronic and thermal Free Energies -1153.355262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5699 -2.2536 0.6593 2.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7574 -160.3557 -162.7232 1.7182 2.7031 3.0262

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