GENERAL INFO

Title: 000118737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 3
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: -1131.02876655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -0.7216 0.1186 0.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2827 -135.2375 -151.2955 -1.3861 6.6761 1.2868

JOB |

Energies

Energy Value Units
SCF Done: -1131.02870316 Eh
Zero-point correction 0.400865 Eh
Thermal correction to Energy 0.421361 Eh
Thermal correction to Enthalpy 0.422305 Eh
Thermal correction to Gibbs Free Energy 0.351712 Eh
Sum of electronic and zero-point Energies -1130.627838 Eh
Sum of electronic and thermal Energies -1130.607342 Eh
Sum of electronic and thermal Enthalpies -1130.606398 Eh
Sum of electronic and thermal Free Energies -1130.676992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 0.7219 -0.1232 0.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6158 -135.5922 -151.5614 3.3984 -6.7056 1.8027

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