GENERAL INFO

Title: 000196721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.452568081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4022 0.5813 0.1312 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0958 -119.0496 -116.6684 -1.0429 1.8869 5.1964

JOB |

Energies

Energy Value Units
SCF Done: -842.452589795 Eh
Zero-point correction 0.325478 Eh
Thermal correction to Energy 0.343915 Eh
Thermal correction to Enthalpy 0.344859 Eh
Thermal correction to Gibbs Free Energy 0.276306 Eh
Sum of electronic and zero-point Energies -842.127111 Eh
Sum of electronic and thermal Energies -842.108675 Eh
Sum of electronic and thermal Enthalpies -842.107731 Eh
Sum of electronic and thermal Free Energies -842.176283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 -0.6155 -0.1446 3.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2809 -119.5411 -116.2441 0.9509 -1.6749 5.0988

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