GENERAL INFO

Title: 000017180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.273829813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7031 -0.8501 0.4759 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6253 -79.5155 -76.8988 -0.8525 2.6538 -0.2666

JOB |

Energies

Energy Value Units
SCF Done: -593.273836255 Eh
Zero-point correction 0.213756 Eh
Thermal correction to Energy 0.225660 Eh
Thermal correction to Enthalpy 0.226604 Eh
Thermal correction to Gibbs Free Energy 0.176193 Eh
Sum of electronic and zero-point Energies -593.060080 Eh
Sum of electronic and thermal Energies -593.048177 Eh
Sum of electronic and thermal Enthalpies -593.047232 Eh
Sum of electronic and thermal Free Energies -593.097644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7117 -0.8193 -0.4808 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5017 -79.5348 -76.8769 0.4942 2.6491 0.2542

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