GENERAL INFO

Title: 000294842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.457178688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9325 -0.1523 0.0006 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5681 -87.1223 -69.9031 -7.7774 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -556.457230365 Eh
Zero-point correction 0.225640 Eh
Thermal correction to Energy 0.239470 Eh
Thermal correction to Enthalpy 0.240414 Eh
Thermal correction to Gibbs Free Energy 0.186371 Eh
Sum of electronic and zero-point Energies -556.231590 Eh
Sum of electronic and thermal Energies -556.217761 Eh
Sum of electronic and thermal Enthalpies -556.216816 Eh
Sum of electronic and thermal Free Energies -556.270859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8939 -0.4989 0.0006 2.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2224 -88.6849 -69.9037 -5.2878 0.0011 -0.0001

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