GENERAL INFO

Title: 000233809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.641989265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4767 0.1792 -1.0241 1.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8325 -74.3674 -72.1222 -3.1679 3.3071 1.9268

JOB |

Energies

Energy Value Units
SCF Done: -557.642013853 Eh
Zero-point correction 0.251203 Eh
Thermal correction to Energy 0.264671 Eh
Thermal correction to Enthalpy 0.265615 Eh
Thermal correction to Gibbs Free Energy 0.212109 Eh
Sum of electronic and zero-point Energies -557.390811 Eh
Sum of electronic and thermal Energies -557.377343 Eh
Sum of electronic and thermal Enthalpies -557.376399 Eh
Sum of electronic and thermal Free Energies -557.429905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 0.1887 -1.0291 1.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4072 -74.7493 -72.2568 -3.0934 3.3104 2.2485

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