GENERAL INFO

Title: 000200470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -919.406540837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -0.8467 0.7788 1.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8586 -115.4503 -126.6685 -2.8249 -4.4086 0.1989

JOB |

Energies

Energy Value Units
SCF Done: -919.406503026 Eh
Zero-point correction 0.341722 Eh
Thermal correction to Energy 0.361198 Eh
Thermal correction to Enthalpy 0.362142 Eh
Thermal correction to Gibbs Free Energy 0.290591 Eh
Sum of electronic and zero-point Energies -919.064781 Eh
Sum of electronic and thermal Energies -919.045305 Eh
Sum of electronic and thermal Enthalpies -919.044361 Eh
Sum of electronic and thermal Free Energies -919.115912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 0.8844 -0.7384 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2136 -115.3657 -125.6495 2.0405 5.4527 2.4167

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