GENERAL INFO

Title: 000200364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.560935164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 -2.4348 -1.4899 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3775 -132.0263 -134.2183 -6.1887 -1.0958 -0.7538

JOB |

Energies

Energy Value Units
SCF Done: -940.560920219 Eh
Zero-point correction 0.353004 Eh
Thermal correction to Energy 0.373807 Eh
Thermal correction to Enthalpy 0.374751 Eh
Thermal correction to Gibbs Free Energy 0.301217 Eh
Sum of electronic and zero-point Energies -940.207916 Eh
Sum of electronic and thermal Energies -940.187114 Eh
Sum of electronic and thermal Enthalpies -940.186169 Eh
Sum of electronic and thermal Free Energies -940.259703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9944 -2.7292 -0.8681 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8913 -132.5713 -133.5747 -6.7379 0.0277 -0.8440

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