GENERAL INFO

Title: 000052692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -635.761941094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6682 -0.3094 0.0123 1.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4643 -89.5318 -90.5477 0.0067 0.1662 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -635.761974162 Eh
Zero-point correction 0.287494 Eh
Thermal correction to Energy 0.303613 Eh
Thermal correction to Enthalpy 0.304557 Eh
Thermal correction to Gibbs Free Energy 0.244181 Eh
Sum of electronic and zero-point Energies -635.474480 Eh
Sum of electronic and thermal Energies -635.458361 Eh
Sum of electronic and thermal Enthalpies -635.457417 Eh
Sum of electronic and thermal Free Energies -635.517793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6739 -0.2780 0.0311 1.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8425 -89.5941 -90.4735 -0.0848 0.2257 -0.4414

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