GENERAL INFO

Title: 000266125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.856456632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6481 -0.8824 0.2698 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2239 -130.3213 -136.0502 0.5946 8.8860 11.7993

JOB |

Energies

Energy Value Units
SCF Done: -995.856562025 Eh
Zero-point correction 0.373427 Eh
Thermal correction to Energy 0.393199 Eh
Thermal correction to Enthalpy 0.394143 Eh
Thermal correction to Gibbs Free Energy 0.324245 Eh
Sum of electronic and zero-point Energies -995.483135 Eh
Sum of electronic and thermal Energies -995.463363 Eh
Sum of electronic and thermal Enthalpies -995.462419 Eh
Sum of electronic and thermal Free Energies -995.532317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2057 -1.6098 0.6381 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4084 -129.4985 -135.4691 2.3979 11.9475 8.1014

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