GENERAL INFO

Title: 000136720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69366
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: -444.369476115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6741 0.8457 -0.0385 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0786 -59.2636 -64.1696 -0.4473 -1.0748 1.7094

JOB |

Energies

Energy Value Units
SCF Done: -444.369482855 Eh
Zero-point correction 0.237920 Eh
Thermal correction to Energy 0.251082 Eh
Thermal correction to Enthalpy 0.252026 Eh
Thermal correction to Gibbs Free Energy 0.196683 Eh
Sum of electronic and zero-point Energies -444.131563 Eh
Sum of electronic and thermal Energies -444.118401 Eh
Sum of electronic and thermal Enthalpies -444.117457 Eh
Sum of electronic and thermal Free Energies -444.172800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6799 -0.8418 -0.0103 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1887 -59.3180 -64.0571 -0.4132 1.0597 -1.8164

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