GENERAL INFO

Title: 000071980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -727.015747669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6913 0.9807 -2.9591 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7430 -87.8445 -100.2222 3.0895 7.7898 -0.1066

JOB |

Energies

Energy Value Units
SCF Done: -727.015745181 Eh
Zero-point correction 0.286448 Eh
Thermal correction to Energy 0.301575 Eh
Thermal correction to Enthalpy 0.302519 Eh
Thermal correction to Gibbs Free Energy 0.244362 Eh
Sum of electronic and zero-point Energies -726.729297 Eh
Sum of electronic and thermal Energies -726.714170 Eh
Sum of electronic and thermal Enthalpies -726.713226 Eh
Sum of electronic and thermal Free Energies -726.771383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8611 0.9403 2.8692 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9235 -87.7332 -101.0435 -2.1534 8.3523 -0.4834

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