GENERAL INFO

Title: 000027813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.411890662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2591 2.4578 -0.3226 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1723 -84.0563 -91.5737 -1.1184 0.5606 1.1824

JOB |

Energies

Energy Value Units
SCF Done: -669.411900035 Eh
Zero-point correction 0.224614 Eh
Thermal correction to Energy 0.237236 Eh
Thermal correction to Enthalpy 0.238180 Eh
Thermal correction to Gibbs Free Energy 0.185220 Eh
Sum of electronic and zero-point Energies -669.187286 Eh
Sum of electronic and thermal Energies -669.174664 Eh
Sum of electronic and thermal Enthalpies -669.173720 Eh
Sum of electronic and thermal Free Energies -669.226680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2813 2.4466 0.3207 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6223 -84.0597 -91.5710 0.5494 0.4859 -1.1836

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