GENERAL INFO

Title: 000137707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.701029740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4254 2.9127 2.1173 3.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2852 -76.6444 -68.6175 -2.4308 -0.0874 -1.3985

JOB |

Energies

Energy Value Units
SCF Done: -483.700980713 Eh
Zero-point correction 0.268152 Eh
Thermal correction to Energy 0.282549 Eh
Thermal correction to Enthalpy 0.283493 Eh
Thermal correction to Gibbs Free Energy 0.223448 Eh
Sum of electronic and zero-point Energies -483.432829 Eh
Sum of electronic and thermal Energies -483.418432 Eh
Sum of electronic and thermal Enthalpies -483.417488 Eh
Sum of electronic and thermal Free Energies -483.477533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4392 2.0480 2.9553 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2997 -74.7145 -70.8346 -2.3117 -0.9728 -3.6267

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