GENERAL INFO

Title: 000150412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1094.01101509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4546 2.5911 2.1434 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4806 -144.5235 -156.2179 17.8431 15.9926 -5.6693

JOB |

Energies

Energy Value Units
SCF Done: -1094.01091205 Eh
Zero-point correction 0.400736 Eh
Thermal correction to Energy 0.422702 Eh
Thermal correction to Enthalpy 0.423646 Eh
Thermal correction to Gibbs Free Energy 0.349847 Eh
Sum of electronic and zero-point Energies -1093.610176 Eh
Sum of electronic and thermal Energies -1093.588210 Eh
Sum of electronic and thermal Enthalpies -1093.587266 Eh
Sum of electronic and thermal Free Energies -1093.661065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 1.8781 2.7853 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5202 -142.4193 -158.4209 11.9310 19.3692 -1.6560

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