GENERAL INFO

Title: 000210997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.302305172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1664 1.6713 0.5750 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6180 -65.7578 -62.9706 1.7693 -3.2155 0.5322

JOB |

Energies

Energy Value Units
SCF Done: -480.302252154 Eh
Zero-point correction 0.214666 Eh
Thermal correction to Energy 0.227658 Eh
Thermal correction to Enthalpy 0.228602 Eh
Thermal correction to Gibbs Free Energy 0.173252 Eh
Sum of electronic and zero-point Energies -480.087586 Eh
Sum of electronic and thermal Energies -480.074594 Eh
Sum of electronic and thermal Enthalpies -480.073650 Eh
Sum of electronic and thermal Free Energies -480.129000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1747 -1.5441 0.8583 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5254 -65.8731 -63.0334 2.1913 2.7529 0.0373

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