GENERAL INFO

Title: 000090787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.377138047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 -0.4542 0.4805 0.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5964 -61.1609 -62.8795 -1.3649 0.8468 -2.3362

JOB |

Energies

Energy Value Units
SCF Done: -444.377055097 Eh
Zero-point correction 0.238067 Eh
Thermal correction to Energy 0.251167 Eh
Thermal correction to Enthalpy 0.252111 Eh
Thermal correction to Gibbs Free Energy 0.198271 Eh
Sum of electronic and zero-point Energies -444.138988 Eh
Sum of electronic and thermal Energies -444.125888 Eh
Sum of electronic and thermal Enthalpies -444.124944 Eh
Sum of electronic and thermal Free Energies -444.178784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5208 0.6135 0.1565 0.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4138 -60.6381 -63.5909 1.5898 0.8628 1.8715

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