GENERAL INFO

Title: 000044790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -524.106420027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -0.3989 1.8579 1.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8733 -78.0071 -78.4071 2.9169 -1.5329 0.9702

JOB |

Energies

Energy Value Units
SCF Done: -524.106394742 Eh
Zero-point correction 0.315665 Eh
Thermal correction to Energy 0.332131 Eh
Thermal correction to Enthalpy 0.333075 Eh
Thermal correction to Gibbs Free Energy 0.271691 Eh
Sum of electronic and zero-point Energies -523.790730 Eh
Sum of electronic and thermal Energies -523.774264 Eh
Sum of electronic and thermal Enthalpies -523.773320 Eh
Sum of electronic and thermal Free Energies -523.834703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1026 1.1561 -1.5061 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8600 -78.8374 -77.6122 -3.2712 0.3500 0.6922

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