GENERAL INFO

Title: 000295202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185670
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: -979.620479602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -0.3531 2.9683 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4297 -139.2948 -127.1331 0.6407 -0.2382 2.1858

JOB |

Energies

Energy Value Units
SCF Done: -979.620528891 Eh
Zero-point correction 0.367314 Eh
Thermal correction to Energy 0.388684 Eh
Thermal correction to Enthalpy 0.389628 Eh
Thermal correction to Gibbs Free Energy 0.312577 Eh
Sum of electronic and zero-point Energies -979.253215 Eh
Sum of electronic and thermal Energies -979.231845 Eh
Sum of electronic and thermal Enthalpies -979.230901 Eh
Sum of electronic and thermal Free Energies -979.307952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8415 0.2810 2.9714 3.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5860 -139.2928 -127.1539 -0.2491 -0.2798 -2.0443

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