GENERAL INFO

Title: 000027964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.637624205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7019 -2.8624 0.8479 3.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0776 -94.5716 -95.9677 -2.4625 -2.2003 -3.5183

JOB |

Energies

Energy Value Units
SCF Done: -708.637608314 Eh
Zero-point correction 0.253566 Eh
Thermal correction to Energy 0.267918 Eh
Thermal correction to Enthalpy 0.268862 Eh
Thermal correction to Gibbs Free Energy 0.209789 Eh
Sum of electronic and zero-point Energies -708.384042 Eh
Sum of electronic and thermal Energies -708.369691 Eh
Sum of electronic and thermal Enthalpies -708.368746 Eh
Sum of electronic and thermal Free Energies -708.427820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6604 3.0034 -0.1714 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5503 -93.1688 -97.4453 2.4423 2.6113 -2.9731

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