GENERAL INFO

Title: 000291154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182075
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: -483.652292260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -3.4744 0.3933 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2040 -83.6167 -69.6169 -3.9912 0.6299 5.3318

JOB |

Energies

Energy Value Units
SCF Done: -483.652294122 Eh
Zero-point correction 0.265524 Eh
Thermal correction to Energy 0.280312 Eh
Thermal correction to Enthalpy 0.281256 Eh
Thermal correction to Gibbs Free Energy 0.222193 Eh
Sum of electronic and zero-point Energies -483.386770 Eh
Sum of electronic and thermal Energies -483.371982 Eh
Sum of electronic and thermal Enthalpies -483.371038 Eh
Sum of electronic and thermal Free Energies -483.430102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3911 0.8198 0.5476 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5031 -68.4560 -69.6453 6.0873 4.1348 -1.6239

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