GENERAL INFO

Title: 000022684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -865.410868274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9276 -1.3707 -2.8280 3.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3888 -118.9383 -120.8260 -4.2241 -3.3361 -1.8021

JOB |

Energies

Energy Value Units
SCF Done: -865.410843886 Eh
Zero-point correction 0.351080 Eh
Thermal correction to Energy 0.369404 Eh
Thermal correction to Enthalpy 0.370349 Eh
Thermal correction to Gibbs Free Energy 0.302497 Eh
Sum of electronic and zero-point Energies -865.059764 Eh
Sum of electronic and thermal Energies -865.041439 Eh
Sum of electronic and thermal Enthalpies -865.040495 Eh
Sum of electronic and thermal Free Energies -865.108347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 0.4388 -2.9059 3.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4216 -120.6574 -120.8184 1.5986 2.0828 3.2628

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