GENERAL INFO

Title: 000030829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -520.742109348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3647 -0.3293 0.7847 0.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7523 -67.3964 -72.5013 0.5696 -14.8635 1.3534

JOB |

Energies

Energy Value Units
SCF Done: -520.742097536 Eh
Zero-point correction 0.265597 Eh
Thermal correction to Energy 0.280375 Eh
Thermal correction to Enthalpy 0.281320 Eh
Thermal correction to Gibbs Free Energy 0.223106 Eh
Sum of electronic and zero-point Energies -520.476500 Eh
Sum of electronic and thermal Energies -520.461722 Eh
Sum of electronic and thermal Enthalpies -520.460778 Eh
Sum of electronic and thermal Free Energies -520.518991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3640 -0.3676 -0.7678 0.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5552 -67.4755 -72.6380 -0.9466 -14.9097 -1.3011

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