GENERAL INFO

Title: 000047051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.966710486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4981 -2.8241 -2.9025 10.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5270 -95.0421 -98.2297 -18.0836 5.2453 -0.0580

JOB |

Energies

Energy Value Units
SCF Done: -805.966739833 Eh
Zero-point correction 0.353315 Eh
Thermal correction to Energy 0.373485 Eh
Thermal correction to Enthalpy 0.374429 Eh
Thermal correction to Gibbs Free Energy 0.303463 Eh
Sum of electronic and zero-point Energies -805.613425 Eh
Sum of electronic and thermal Energies -805.593255 Eh
Sum of electronic and thermal Enthalpies -805.592311 Eh
Sum of electronic and thermal Free Energies -805.663277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4995 -1.8283 2.4639 9.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1189 -96.1249 -98.0046 16.0050 7.9936 0.8132

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