GENERAL INFO

Title: 000277798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177444
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: -480.325039233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0610 -0.2427 -0.9288 0.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3706 -59.5813 -65.6119 -0.8744 3.3673 2.1938

JOB |

Energies

Energy Value Units
SCF Done: -480.325037644 Eh
Zero-point correction 0.214688 Eh
Thermal correction to Energy 0.227287 Eh
Thermal correction to Enthalpy 0.228231 Eh
Thermal correction to Gibbs Free Energy 0.176815 Eh
Sum of electronic and zero-point Energies -480.110350 Eh
Sum of electronic and thermal Energies -480.097750 Eh
Sum of electronic and thermal Enthalpies -480.096806 Eh
Sum of electronic and thermal Free Energies -480.148223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1163 -0.2338 -0.9258 0.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9285 -59.6616 -66.0611 -0.7635 2.9974 2.3541

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