GENERAL INFO

Title: 000056583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36418
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: -1129.86475074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3123 1.1146 -1.5491 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5692 -140.2380 -134.0604 6.7175 -2.2935 3.2951

JOB |

Energies

Energy Value Units
SCF Done: -1129.86478108 Eh
Zero-point correction 0.375056 Eh
Thermal correction to Energy 0.397600 Eh
Thermal correction to Enthalpy 0.398544 Eh
Thermal correction to Gibbs Free Energy 0.322131 Eh
Sum of electronic and zero-point Energies -1129.489725 Eh
Sum of electronic and thermal Energies -1129.467182 Eh
Sum of electronic and thermal Enthalpies -1129.466237 Eh
Sum of electronic and thermal Free Energies -1129.542650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3725 0.6928 1.6977 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5670 -138.3449 -134.8655 -3.2863 -4.0805 -3.3471

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