GENERAL INFO

Title: 000060220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37307
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: -788.109461540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6168 -0.7765 1.3726 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5494 -104.3494 -110.1231 -8.7145 2.6263 -1.0958

JOB |

Energies

Energy Value Units
SCF Done: -788.109349775 Eh
Zero-point correction 0.317336 Eh
Thermal correction to Energy 0.334181 Eh
Thermal correction to Enthalpy 0.335125 Eh
Thermal correction to Gibbs Free Energy 0.270636 Eh
Sum of electronic and zero-point Energies -787.792014 Eh
Sum of electronic and thermal Energies -787.775169 Eh
Sum of electronic and thermal Enthalpies -787.774224 Eh
Sum of electronic and thermal Free Energies -787.838714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6453 -0.9977 -1.1823 2.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7091 -103.6923 -110.4833 8.8405 0.8524 -0.1182

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