GENERAL INFO

Title: 000020272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -612.664852780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7071 -1.9015 -3.9718 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7224 -75.4633 -82.9762 -3.2122 -8.7108 0.7743

JOB |

Energies

Energy Value Units
SCF Done: -612.664772564 Eh
Zero-point correction 0.251364 Eh
Thermal correction to Energy 0.266161 Eh
Thermal correction to Enthalpy 0.267105 Eh
Thermal correction to Gibbs Free Energy 0.208297 Eh
Sum of electronic and zero-point Energies -612.413408 Eh
Sum of electronic and thermal Energies -612.398611 Eh
Sum of electronic and thermal Enthalpies -612.397667 Eh
Sum of electronic and thermal Free Energies -612.456476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9034 -1.8791 -3.9429 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0081 -74.7246 -83.9261 -1.8243 -8.4603 1.6397

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