GENERAL INFO

Title: 000065926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.751848990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0026 -4.7366 -0.1339 4.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0022 -100.1235 -80.6317 -4.9533 -0.1130 -4.6525

JOB |

Energies

Energy Value Units
SCF Done: -650.751781320 Eh
Zero-point correction 0.260408 Eh
Thermal correction to Energy 0.274673 Eh
Thermal correction to Enthalpy 0.275617 Eh
Thermal correction to Gibbs Free Energy 0.216136 Eh
Sum of electronic and zero-point Energies -650.491374 Eh
Sum of electronic and thermal Energies -650.477109 Eh
Sum of electronic and thermal Enthalpies -650.476164 Eh
Sum of electronic and thermal Free Energies -650.535645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 4.4967 -1.7354 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5092 -94.7111 -85.2603 -6.1635 2.7464 9.2401

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