GENERAL INFO

Title: 000083314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.727238964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 -2.1715 3.1321 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6816 -92.1485 -90.8531 -1.9112 -2.9920 6.4082

JOB |

Energies

Energy Value Units
SCF Done: -634.727232565 Eh
Zero-point correction 0.271914 Eh
Thermal correction to Energy 0.286032 Eh
Thermal correction to Enthalpy 0.286976 Eh
Thermal correction to Gibbs Free Energy 0.229654 Eh
Sum of electronic and zero-point Energies -634.455319 Eh
Sum of electronic and thermal Energies -634.441201 Eh
Sum of electronic and thermal Enthalpies -634.440257 Eh
Sum of electronic and thermal Free Energies -634.497579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 -3.4722 1.4875 3.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3271 -93.7475 -90.2158 -1.0432 -2.5738 6.4848

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