GENERAL INFO

Title: 000078492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 1
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: -363.489565269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 1.7787 0.4528 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2476 -47.7205 -48.3643 -3.0122 0.9984 1.2596

JOB |

Energies

Energy Value Units
SCF Done: -363.489572296 Eh
Zero-point correction 0.139944 Eh
Thermal correction to Energy 0.148037 Eh
Thermal correction to Enthalpy 0.148981 Eh
Thermal correction to Gibbs Free Energy 0.106607 Eh
Sum of electronic and zero-point Energies -363.349628 Eh
Sum of electronic and thermal Energies -363.341536 Eh
Sum of electronic and thermal Enthalpies -363.340591 Eh
Sum of electronic and thermal Free Energies -363.382965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 1.8240 -0.1539 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1085 -47.5217 -48.7607 2.2853 1.4432 -1.1613

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