GENERAL INFO

Title: 000019711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -640.642857850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 2.0383 0.5480 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5196 -101.2226 -94.8329 10.8526 0.3707 -0.8604

JOB |

Energies

Energy Value Units
SCF Done: -640.642803843 Eh
Zero-point correction 0.376319 Eh
Thermal correction to Energy 0.396329 Eh
Thermal correction to Enthalpy 0.397274 Eh
Thermal correction to Gibbs Free Energy 0.327071 Eh
Sum of electronic and zero-point Energies -640.266485 Eh
Sum of electronic and thermal Energies -640.246474 Eh
Sum of electronic and thermal Enthalpies -640.245530 Eh
Sum of electronic and thermal Free Energies -640.315732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 -1.9652 0.7427 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5158 -101.2840 -94.6002 10.7115 -2.0436 0.4058

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