GENERAL INFO

Title: 000112205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1129.84986791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 0.6889 -0.5039 1.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7450 -141.7819 -143.5032 -8.0038 -12.8091 -0.0930

JOB |

Energies

Energy Value Units
SCF Done: -1129.84998248 Eh
Zero-point correction 0.376387 Eh
Thermal correction to Energy 0.398018 Eh
Thermal correction to Enthalpy 0.398963 Eh
Thermal correction to Gibbs Free Energy 0.324792 Eh
Sum of electronic and zero-point Energies -1129.473596 Eh
Sum of electronic and thermal Energies -1129.451964 Eh
Sum of electronic and thermal Enthalpies -1129.451020 Eh
Sum of electronic and thermal Free Energies -1129.525190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 -0.8078 0.4772 1.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9344 -140.4749 -144.9797 5.8564 13.7654 1.2584

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