GENERAL INFO

Title: 000095895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -598.088155017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 -0.2281 1.2679 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5599 -84.6412 -81.5528 -0.1141 0.0996 3.8817

JOB |

Energies

Energy Value Units
SCF Done: -598.088160649 Eh
Zero-point correction 0.299028 Eh
Thermal correction to Energy 0.316107 Eh
Thermal correction to Enthalpy 0.317051 Eh
Thermal correction to Gibbs Free Energy 0.252985 Eh
Sum of electronic and zero-point Energies -597.789132 Eh
Sum of electronic and thermal Energies -597.772054 Eh
Sum of electronic and thermal Enthalpies -597.771110 Eh
Sum of electronic and thermal Free Energies -597.835176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -0.1953 -1.2733 1.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5585 -84.4531 -81.7385 0.0322 0.0646 -4.0033

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