GENERAL INFO

Title: 000017827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11447
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: -444.409110389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8294 -1.1793 -1.9846 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3201 -61.9731 -61.5899 4.3539 6.8747 0.3804

JOB |

Energies

Energy Value Units
SCF Done: -444.409078098 Eh
Zero-point correction 0.243046 Eh
Thermal correction to Energy 0.254238 Eh
Thermal correction to Enthalpy 0.255183 Eh
Thermal correction to Gibbs Free Energy 0.205499 Eh
Sum of electronic and zero-point Energies -444.166032 Eh
Sum of electronic and thermal Energies -444.154840 Eh
Sum of electronic and thermal Enthalpies -444.153895 Eh
Sum of electronic and thermal Free Energies -444.203579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7633 -1.2764 1.9843 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6166 -62.1863 -61.9455 -4.7537 6.8966 -0.1076

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