GENERAL INFO

Title: 000117060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93362
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: -788.114217047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 0.6995 0.2465 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9541 -107.7844 -112.1392 -12.4912 3.2015 -8.1588

JOB |

Energies

Energy Value Units
SCF Done: -788.114245311 Eh
Zero-point correction 0.313307 Eh
Thermal correction to Energy 0.331682 Eh
Thermal correction to Enthalpy 0.332626 Eh
Thermal correction to Gibbs Free Energy 0.264061 Eh
Sum of electronic and zero-point Energies -787.800938 Eh
Sum of electronic and thermal Energies -787.782563 Eh
Sum of electronic and thermal Enthalpies -787.781619 Eh
Sum of electronic and thermal Free Energies -787.850185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0949 -0.5207 -0.5378 1.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3031 -102.2076 -117.8161 12.7390 2.4556 -3.5472

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