GENERAL INFO

Title: 000222720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132459
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: -1077.71730134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3576 -1.2601 2.0019 3.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4799 -146.9304 -156.9737 -6.2047 -1.7876 -1.4525

JOB |

Energies

Energy Value Units
SCF Done: -1077.71722414 Eh
Zero-point correction 0.480210 Eh
Thermal correction to Energy 0.505008 Eh
Thermal correction to Enthalpy 0.505952 Eh
Thermal correction to Gibbs Free Energy 0.422155 Eh
Sum of electronic and zero-point Energies -1077.237015 Eh
Sum of electronic and thermal Energies -1077.212216 Eh
Sum of electronic and thermal Enthalpies -1077.211272 Eh
Sum of electronic and thermal Free Energies -1077.295069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4136 -1.0831 -2.0375 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2337 -147.7793 -156.8216 5.7813 -1.2363 1.6650

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