GENERAL INFO

Title: 000077204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -439.851778955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 3.2839 0.6359 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4399 -56.7813 -56.5809 3.4844 -4.1253 2.0541

JOB |

Energies

Energy Value Units
SCF Done: -439.851765049 Eh
Zero-point correction 0.164902 Eh
Thermal correction to Energy 0.175665 Eh
Thermal correction to Enthalpy 0.176610 Eh
Thermal correction to Gibbs Free Energy 0.127618 Eh
Sum of electronic and zero-point Energies -439.686863 Eh
Sum of electronic and thermal Energies -439.676100 Eh
Sum of electronic and thermal Enthalpies -439.675155 Eh
Sum of electronic and thermal Free Energies -439.724147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5826 3.0912 1.2542 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6744 -57.6440 -55.9859 4.7673 -3.2529 1.5608

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