GENERAL INFO

Title: 000279810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO2
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: -1055.95340972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.7483 -1.9888 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1419 -128.8593 -151.5435 0.0039 0.0192 7.3064

JOB |

Energies

Energy Value Units
SCF Done: -1055.95342482 Eh
Zero-point correction 0.391511 Eh
Thermal correction to Energy 0.414931 Eh
Thermal correction to Enthalpy 0.415875 Eh
Thermal correction to Gibbs Free Energy 0.337235 Eh
Sum of electronic and zero-point Energies -1055.561914 Eh
Sum of electronic and thermal Energies -1055.538494 Eh
Sum of electronic and thermal Enthalpies -1055.537549 Eh
Sum of electronic and thermal Free Energies -1055.616190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.6315 2.0293 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1400 -128.2884 -152.4126 -0.0017 0.0004 -6.2756

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