GENERAL INFO

Title: 000273966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.622442144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 -0.9978 0.0826 1.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6938 -126.4860 -131.9223 1.9874 3.1543 -6.1060

JOB |

Energies

Energy Value Units
SCF Done: -920.622499009 Eh
Zero-point correction 0.361412 Eh
Thermal correction to Energy 0.383474 Eh
Thermal correction to Enthalpy 0.384418 Eh
Thermal correction to Gibbs Free Energy 0.305754 Eh
Sum of electronic and zero-point Energies -920.261087 Eh
Sum of electronic and thermal Energies -920.239025 Eh
Sum of electronic and thermal Enthalpies -920.238081 Eh
Sum of electronic and thermal Free Energies -920.316745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 0.9691 -0.1390 1.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0250 -125.5627 -131.4479 -6.7935 -2.1223 -6.2220

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