GENERAL INFO

Title: 000271581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171933
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: -979.570394828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2672 1.6942 -1.3712 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0835 -131.7963 -127.3735 2.1734 -6.5198 -4.3179

JOB |

Energies

Energy Value Units
SCF Done: -979.570404928 Eh
Zero-point correction 0.364547 Eh
Thermal correction to Energy 0.386633 Eh
Thermal correction to Enthalpy 0.387577 Eh
Thermal correction to Gibbs Free Energy 0.309522 Eh
Sum of electronic and zero-point Energies -979.205858 Eh
Sum of electronic and thermal Energies -979.183772 Eh
Sum of electronic and thermal Enthalpies -979.182828 Eh
Sum of electronic and thermal Free Energies -979.260883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4053 -1.6453 1.2944 2.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9106 -132.1203 -128.3839 -2.4009 6.7583 -3.7278

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