GENERAL INFO

Title: 000095655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -481.481387795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4609 -1.1894 -0.8555 1.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9114 -59.4782 -64.0685 10.7004 -4.6974 -2.4723

JOB |

Energies

Energy Value Units
SCF Done: -481.481385217 Eh
Zero-point correction 0.236357 Eh
Thermal correction to Energy 0.249788 Eh
Thermal correction to Enthalpy 0.250732 Eh
Thermal correction to Gibbs Free Energy 0.196260 Eh
Sum of electronic and zero-point Energies -481.245028 Eh
Sum of electronic and thermal Energies -481.231598 Eh
Sum of electronic and thermal Enthalpies -481.230654 Eh
Sum of electronic and thermal Free Energies -481.285125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4995 1.0965 0.9524 1.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0888 -59.9897 -65.2138 -11.7072 3.8283 -0.5290

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