GENERAL INFO

Title: 000089026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56081
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: -612.727825924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8707 2.2883 -2.0640 4.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3341 -71.9024 -84.3178 5.6524 -3.2154 -2.0566

JOB |

Energies

Energy Value Units
SCF Done: -612.727829570 Eh
Zero-point correction 0.252104 Eh
Thermal correction to Energy 0.267283 Eh
Thermal correction to Enthalpy 0.268227 Eh
Thermal correction to Gibbs Free Energy 0.207859 Eh
Sum of electronic and zero-point Energies -612.475726 Eh
Sum of electronic and thermal Energies -612.460547 Eh
Sum of electronic and thermal Enthalpies -612.459602 Eh
Sum of electronic and thermal Free Energies -612.519971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9048 2.1955 -2.1004 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0371 -71.6353 -84.8115 4.7440 -3.4755 -1.4933

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