GENERAL INFO

Title: 000298975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O
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: -1077.66511238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 1.5216 -2.4446 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5065 -163.2638 -146.8945 -14.8493 8.6743 8.4929

JOB |

Energies

Energy Value Units
SCF Done: -1077.66496661 Eh
Zero-point correction 0.477608 Eh
Thermal correction to Energy 0.501415 Eh
Thermal correction to Enthalpy 0.502359 Eh
Thermal correction to Gibbs Free Energy 0.424476 Eh
Sum of electronic and zero-point Energies -1077.187359 Eh
Sum of electronic and thermal Energies -1077.163551 Eh
Sum of electronic and thermal Enthalpies -1077.162607 Eh
Sum of electronic and thermal Free Energies -1077.240491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 1.1529 -2.6014 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3757 -156.0857 -148.2909 -11.7111 10.9770 7.4427

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