GENERAL INFO

Title: 000095351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2
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: -517.128183356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -2.5429 -0.1136 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2883 -70.4864 -64.6023 -21.3640 -3.6948 -2.6145

JOB |

Energies

Energy Value Units
SCF Done: -517.128189913 Eh
Zero-point correction 0.200265 Eh
Thermal correction to Energy 0.212093 Eh
Thermal correction to Enthalpy 0.213038 Eh
Thermal correction to Gibbs Free Energy 0.159841 Eh
Sum of electronic and zero-point Energies -516.927925 Eh
Sum of electronic and thermal Energies -516.916096 Eh
Sum of electronic and thermal Enthalpies -516.915152 Eh
Sum of electronic and thermal Free Energies -516.968348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -2.5559 0.0177 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5435 -72.8694 -64.2983 21.5362 -2.8064 2.0244

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