GENERAL INFO

Title: 000095149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61221
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: -363.496895643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3642 3.2053 2.0618 3.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0601 -45.7585 -49.7011 1.2085 2.0804 0.8987

JOB |

Energies

Energy Value Units
SCF Done: -363.496912722 Eh
Zero-point correction 0.137919 Eh
Thermal correction to Energy 0.147024 Eh
Thermal correction to Enthalpy 0.147969 Eh
Thermal correction to Gibbs Free Energy 0.102549 Eh
Sum of electronic and zero-point Energies -363.358994 Eh
Sum of electronic and thermal Energies -363.349888 Eh
Sum of electronic and thermal Enthalpies -363.348944 Eh
Sum of electronic and thermal Free Energies -363.394364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 -3.5885 -1.2785 3.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1173 -45.7320 -49.7784 -1.6955 -1.8626 0.0263

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