GENERAL INFO

Title: 000049401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.601165844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4823 0.4882 -1.0382 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1995 -127.3924 -122.8936 1.7991 4.6783 -1.6141

JOB |

Energies

Energy Value Units
SCF Done: -904.601079350 Eh
Zero-point correction 0.376125 Eh
Thermal correction to Energy 0.396924 Eh
Thermal correction to Enthalpy 0.397868 Eh
Thermal correction to Gibbs Free Energy 0.324461 Eh
Sum of electronic and zero-point Energies -904.224954 Eh
Sum of electronic and thermal Energies -904.204155 Eh
Sum of electronic and thermal Enthalpies -904.203211 Eh
Sum of electronic and thermal Free Energies -904.276618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 0.5708 1.0133 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0016 -126.8263 -122.9306 -2.2171 5.2070 1.2381

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