GENERAL INFO

Title: 000069331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -401.590264886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0926 1.0904 0.3779 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5744 -48.1328 -55.2101 -4.3650 2.5864 -0.3213

JOB |

Energies

Energy Value Units
SCF Done: -401.590282662 Eh
Zero-point correction 0.146478 Eh
Thermal correction to Energy 0.155270 Eh
Thermal correction to Enthalpy 0.156214 Eh
Thermal correction to Gibbs Free Energy 0.112655 Eh
Sum of electronic and zero-point Energies -401.443805 Eh
Sum of electronic and thermal Energies -401.435012 Eh
Sum of electronic and thermal Enthalpies -401.434068 Eh
Sum of electronic and thermal Free Energies -401.477628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1366 0.8306 0.5256 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5722 -47.9292 -55.0936 -4.6689 1.5945 1.1571

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