GENERAL INFO

Title: 000053454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 1
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: -995.665144218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 -1.1601 -0.0315 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9781 -127.5455 -149.4408 -8.7993 0.9498 -0.5861

JOB |

Energies

Energy Value Units
SCF Done: -995.665142627 Eh
Zero-point correction 0.356161 Eh
Thermal correction to Energy 0.377021 Eh
Thermal correction to Enthalpy 0.377965 Eh
Thermal correction to Gibbs Free Energy 0.305823 Eh
Sum of electronic and zero-point Energies -995.308982 Eh
Sum of electronic and thermal Energies -995.288122 Eh
Sum of electronic and thermal Enthalpies -995.287178 Eh
Sum of electronic and thermal Free Energies -995.359320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1360 -1.1648 -0.0167 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3139 -127.4080 -149.4716 -8.7321 0.1080 -0.0518

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