GENERAL INFO

Title: 000031893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.389666900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0330 1.9656 -0.0007 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9057 -79.8100 -79.2565 -5.8270 -0.0404 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -557.389675572 Eh
Zero-point correction 0.234922 Eh
Thermal correction to Energy 0.248377 Eh
Thermal correction to Enthalpy 0.249322 Eh
Thermal correction to Gibbs Free Energy 0.193008 Eh
Sum of electronic and zero-point Energies -557.154754 Eh
Sum of electronic and thermal Energies -557.141298 Eh
Sum of electronic and thermal Enthalpies -557.140354 Eh
Sum of electronic and thermal Free Energies -557.196668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 -1.9501 0.0063 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8687 -79.9467 -79.2563 -5.3625 0.0061 0.0216

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