GENERAL INFO

Title: 000130052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -788.131685348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4245 4.0832 0.2391 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4248 -122.8146 -104.1088 13.0010 5.0635 4.4248

JOB |

Energies

Energy Value Units
SCF Done: -788.131695666 Eh
Zero-point correction 0.315922 Eh
Thermal correction to Energy 0.333640 Eh
Thermal correction to Enthalpy 0.334585 Eh
Thermal correction to Gibbs Free Energy 0.267619 Eh
Sum of electronic and zero-point Energies -787.815773 Eh
Sum of electronic and thermal Energies -787.798055 Eh
Sum of electronic and thermal Enthalpies -787.797111 Eh
Sum of electronic and thermal Free Energies -787.864077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5938 4.0650 0.1814 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8409 -122.1664 -104.9758 -12.1225 3.8408 -6.7007

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