GENERAL INFO

Title: 000206786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.721575352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5793 0.5064 -0.4691 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1597 -137.1409 -126.7619 -0.3114 10.9934 -3.0348

JOB |

Energies

Energy Value Units
SCF Done: -958.721480407 Eh
Zero-point correction 0.372308 Eh
Thermal correction to Energy 0.393033 Eh
Thermal correction to Enthalpy 0.393978 Eh
Thermal correction to Gibbs Free Energy 0.321183 Eh
Sum of electronic and zero-point Energies -958.349173 Eh
Sum of electronic and thermal Energies -958.328447 Eh
Sum of electronic and thermal Enthalpies -958.327503 Eh
Sum of electronic and thermal Free Energies -958.400298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5087 -0.5661 -0.7169 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7770 -137.5689 -127.3806 2.8498 -10.1147 0.6994

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