GENERAL INFO

Title: 000048120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.32433178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7550 -1.0218 -1.3062 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7485 -140.1683 -151.2169 4.5970 -0.6946 -5.8728

JOB |

Energies

Energy Value Units
SCF Done: -1058.32419861 Eh
Zero-point correction 0.437124 Eh
Thermal correction to Energy 0.461397 Eh
Thermal correction to Enthalpy 0.462342 Eh
Thermal correction to Gibbs Free Energy 0.382780 Eh
Sum of electronic and zero-point Energies -1057.887075 Eh
Sum of electronic and thermal Energies -1057.862801 Eh
Sum of electronic and thermal Enthalpies -1057.861857 Eh
Sum of electronic and thermal Free Energies -1057.941419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 0.2667 -1.6175 1.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8294 -140.4730 -152.5512 2.8596 2.1371 4.8125

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