GENERAL INFO

Title: 000263177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.653136508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 -1.1125 -0.3951 1.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4103 -73.3491 -67.2902 7.3662 3.2514 -0.8618

JOB |

Energies

Energy Value Units
SCF Done: -483.653104132 Eh
Zero-point correction 0.269910 Eh
Thermal correction to Energy 0.283059 Eh
Thermal correction to Enthalpy 0.284004 Eh
Thermal correction to Gibbs Free Energy 0.228662 Eh
Sum of electronic and zero-point Energies -483.383194 Eh
Sum of electronic and thermal Energies -483.370045 Eh
Sum of electronic and thermal Enthalpies -483.369100 Eh
Sum of electronic and thermal Free Energies -483.424442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 1.1632 0.1104 1.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8137 -73.1447 -67.1704 -8.0833 -1.3837 0.8388

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