GENERAL INFO

Title: 000039639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 4
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: -1205.01584338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1614 0.8022 -0.3961 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8263 -142.0323 -156.1186 -13.5862 -3.5489 4.8683

JOB |

Energies

Energy Value Units
SCF Done: -1205.01581008 Eh
Zero-point correction 0.381810 Eh
Thermal correction to Energy 0.404908 Eh
Thermal correction to Enthalpy 0.405853 Eh
Thermal correction to Gibbs Free Energy 0.328123 Eh
Sum of electronic and zero-point Energies -1204.634000 Eh
Sum of electronic and thermal Energies -1204.610902 Eh
Sum of electronic and thermal Enthalpies -1204.609957 Eh
Sum of electronic and thermal Free Energies -1204.687687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1103 0.9628 -0.4408 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9339 -143.1281 -156.7134 -13.1167 -2.7731 3.6548

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