GENERAL INFO

Title: 000053628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 1
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: -958.753562945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8412 3.6552 1.7347 6.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3030 -134.9086 -132.7504 16.2793 8.7963 -9.8062

JOB |

Energies

Energy Value Units
SCF Done: -958.753530521 Eh
Zero-point correction 0.371842 Eh
Thermal correction to Energy 0.393139 Eh
Thermal correction to Enthalpy 0.394083 Eh
Thermal correction to Gibbs Free Energy 0.317403 Eh
Sum of electronic and zero-point Energies -958.381688 Eh
Sum of electronic and thermal Energies -958.360392 Eh
Sum of electronic and thermal Enthalpies -958.359448 Eh
Sum of electronic and thermal Free Energies -958.436128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8453 3.4994 2.0211 6.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4955 -133.3495 -134.5641 15.3526 10.0434 -9.9556

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