GENERAL INFO

Title: 000034624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28050
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: -940.565022409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0503 0.9783 3.0345 4.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4217 -127.9487 -121.5001 0.4018 10.8234 -5.2051

JOB |

Energies

Energy Value Units
SCF Done: -940.564980097 Eh
Zero-point correction 0.354031 Eh
Thermal correction to Energy 0.374399 Eh
Thermal correction to Enthalpy 0.375343 Eh
Thermal correction to Gibbs Free Energy 0.303326 Eh
Sum of electronic and zero-point Energies -940.210949 Eh
Sum of electronic and thermal Energies -940.190581 Eh
Sum of electronic and thermal Enthalpies -940.189637 Eh
Sum of electronic and thermal Free Energies -940.261654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9045 0.8315 -3.2162 4.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2822 -127.4296 -121.0333 0.0485 11.1184 5.5814

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