GENERAL INFO

Title: 000264227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.446654038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 4.7120 -0.5885 4.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7944 -76.6116 -67.6103 8.8478 5.4678 -1.3001

JOB |

Energies

Energy Value Units
SCF Done: -482.446651700 Eh
Zero-point correction 0.243245 Eh
Thermal correction to Energy 0.257444 Eh
Thermal correction to Enthalpy 0.258388 Eh
Thermal correction to Gibbs Free Energy 0.201461 Eh
Sum of electronic and zero-point Energies -482.203407 Eh
Sum of electronic and thermal Energies -482.189208 Eh
Sum of electronic and thermal Enthalpies -482.188264 Eh
Sum of electronic and thermal Free Energies -482.245191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8202 -4.7481 -0.5714 4.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4202 -78.1314 -67.6025 9.1530 -5.3683 1.4581

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