GENERAL INFO

Title: 000003423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1965
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: -1129.91308436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 3.1269 0.3164 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5260 -130.8317 -157.2542 18.3547 2.1574 15.4483

JOB |

Energies

Energy Value Units
SCF Done: -1129.91313518 Eh
Zero-point correction 0.373400 Eh
Thermal correction to Energy 0.398091 Eh
Thermal correction to Enthalpy 0.399035 Eh
Thermal correction to Gibbs Free Energy 0.316890 Eh
Sum of electronic and zero-point Energies -1129.539735 Eh
Sum of electronic and thermal Energies -1129.515045 Eh
Sum of electronic and thermal Enthalpies -1129.514100 Eh
Sum of electronic and thermal Free Energies -1129.596245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2730 0.1317 -0.0346 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4116 -145.4138 -156.5288 -2.4752 18.3864 -7.5392

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