GENERAL INFO

Title: 000005665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2549
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: -439.856038076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 0.2708 2.0742 2.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4328 -51.4812 -55.8888 -3.6551 -6.4094 3.9257

JOB |

Energies

Energy Value Units
SCF Done: -439.856037537 Eh
Zero-point correction 0.164632 Eh
Thermal correction to Energy 0.175383 Eh
Thermal correction to Enthalpy 0.176327 Eh
Thermal correction to Gibbs Free Energy 0.127139 Eh
Sum of electronic and zero-point Energies -439.691405 Eh
Sum of electronic and thermal Energies -439.680654 Eh
Sum of electronic and thermal Enthalpies -439.679710 Eh
Sum of electronic and thermal Free Energies -439.728899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7242 -0.0647 2.1184 2.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7617 -52.6370 -55.4300 -3.1476 6.9393 -3.8776

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