GENERAL INFO

Title: 000237092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.588163431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 -1.6813 -2.1718 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5747 -130.9985 -135.5552 -2.9961 0.7102 -1.1221

JOB |

Energies

Energy Value Units
SCF Done: -979.588072336 Eh
Zero-point correction 0.366770 Eh
Thermal correction to Energy 0.388023 Eh
Thermal correction to Enthalpy 0.388967 Eh
Thermal correction to Gibbs Free Energy 0.312734 Eh
Sum of electronic and zero-point Energies -979.221302 Eh
Sum of electronic and thermal Energies -979.200050 Eh
Sum of electronic and thermal Enthalpies -979.199106 Eh
Sum of electronic and thermal Free Energies -979.275338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 -0.7106 -2.3657 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1572 -129.1359 -135.5888 1.4436 0.0233 -0.3892

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