GENERAL INFO

Title: 000161370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -859.600272792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4667 -2.5833 0.4455 7.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5050 -114.5256 -113.1555 19.8306 6.4762 0.2505

JOB |

Energies

Energy Value Units
SCF Done: -859.600294670 Eh
Zero-point correction 0.334263 Eh
Thermal correction to Energy 0.353712 Eh
Thermal correction to Enthalpy 0.354656 Eh
Thermal correction to Gibbs Free Energy 0.284455 Eh
Sum of electronic and zero-point Energies -859.266032 Eh
Sum of electronic and thermal Energies -859.246583 Eh
Sum of electronic and thermal Enthalpies -859.245639 Eh
Sum of electronic and thermal Free Energies -859.315840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4281 2.5296 -1.0259 7.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5881 -114.5813 -113.2201 -20.9378 -2.2931 0.9453

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