GENERAL INFO

Title: 000070631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46922
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: -444.416351505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3250 0.0504 -0.7658 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8365 -65.8426 -58.1369 -6.2789 6.8116 1.1042

JOB |

Energies

Energy Value Units
SCF Done: -444.416325894 Eh
Zero-point correction 0.242943 Eh
Thermal correction to Energy 0.254264 Eh
Thermal correction to Enthalpy 0.255208 Eh
Thermal correction to Gibbs Free Energy 0.206453 Eh
Sum of electronic and zero-point Energies -444.173383 Eh
Sum of electronic and thermal Energies -444.162062 Eh
Sum of electronic and thermal Enthalpies -444.161118 Eh
Sum of electronic and thermal Free Energies -444.209873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3080 -0.0568 -0.8151 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4768 -65.8978 -58.4600 -6.1600 -7.0588 -1.3682

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