GENERAL INFO

Title: 000122162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92073
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: -919.562591288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3887 3.9277 0.5231 5.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0743 -142.4592 -126.8369 -15.8729 6.1285 4.6468

JOB |

Energies

Energy Value Units
SCF Done: -919.562605171 Eh
Zero-point correction 0.344971 Eh
Thermal correction to Energy 0.365089 Eh
Thermal correction to Enthalpy 0.366034 Eh
Thermal correction to Gibbs Free Energy 0.292051 Eh
Sum of electronic and zero-point Energies -919.217634 Eh
Sum of electronic and thermal Energies -919.197516 Eh
Sum of electronic and thermal Enthalpies -919.196572 Eh
Sum of electronic and thermal Free Energies -919.270554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8814 2.6390 -2.0424 5.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4918 -137.3243 -126.0132 17.6379 -1.1711 2.2562

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