GENERAL INFO

Title: 000161520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -711.986443136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7163 0.8390 0.5189 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1129 -97.1982 -99.6419 -5.6002 -10.0980 5.9633

JOB |

Energies

Energy Value Units
SCF Done: -711.986395655 Eh
Zero-point correction 0.304484 Eh
Thermal correction to Energy 0.320162 Eh
Thermal correction to Enthalpy 0.321107 Eh
Thermal correction to Gibbs Free Energy 0.261082 Eh
Sum of electronic and zero-point Energies -711.681911 Eh
Sum of electronic and thermal Energies -711.666233 Eh
Sum of electronic and thermal Enthalpies -711.665289 Eh
Sum of electronic and thermal Free Energies -711.725314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 -0.9372 -0.2950 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3414 -94.3924 -102.3032 7.9431 8.4313 4.7151

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