GENERAL INFO

Title: 000140036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -785.944694680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 -1.7330 0.2556 2.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2958 -110.0617 -102.2613 2.6893 -0.6711 -1.4340

JOB |

Energies

Energy Value Units
SCF Done: -785.944723242 Eh
Zero-point correction 0.287030 Eh
Thermal correction to Energy 0.303470 Eh
Thermal correction to Enthalpy 0.304414 Eh
Thermal correction to Gibbs Free Energy 0.240288 Eh
Sum of electronic and zero-point Energies -785.657694 Eh
Sum of electronic and thermal Energies -785.641253 Eh
Sum of electronic and thermal Enthalpies -785.640309 Eh
Sum of electronic and thermal Free Energies -785.704435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2350 -1.6213 -0.3252 2.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8597 -108.3694 -104.1698 2.4248 0.1250 -3.6887

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