GENERAL INFO

Title: 000149318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.88946904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 2.7367 -2.0125 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0526 -131.4311 -143.3471 -6.1713 11.3679 1.0743

JOB |

Energies

Energy Value Units
SCF Done: -1017.88956368 Eh
Zero-point correction 0.388919 Eh
Thermal correction to Energy 0.409716 Eh
Thermal correction to Enthalpy 0.410660 Eh
Thermal correction to Gibbs Free Energy 0.340209 Eh
Sum of electronic and zero-point Energies -1017.500645 Eh
Sum of electronic and thermal Energies -1017.479848 Eh
Sum of electronic and thermal Enthalpies -1017.478904 Eh
Sum of electronic and thermal Free Energies -1017.549355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 -2.4835 2.2867 3.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1434 -131.7026 -143.3484 4.2325 -11.3204 -0.1310

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