GENERAL INFO

Title: 000195473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 2
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: -1057.13071488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 -4.7232 0.7807 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0752 -159.1339 -143.8595 -1.6577 5.4683 1.2848

JOB |

Energies

Energy Value Units
SCF Done: -1057.13078106 Eh
Zero-point correction 0.417119 Eh
Thermal correction to Energy 0.439501 Eh
Thermal correction to Enthalpy 0.440445 Eh
Thermal correction to Gibbs Free Energy 0.364877 Eh
Sum of electronic and zero-point Energies -1056.713662 Eh
Sum of electronic and thermal Energies -1056.691280 Eh
Sum of electronic and thermal Enthalpies -1056.690336 Eh
Sum of electronic and thermal Free Energies -1056.765904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 5.0167 0.5131 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2997 -158.5508 -143.8035 1.6328 -5.2378 -1.2274

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