GENERAL INFO

Title: 000069510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.649080831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0106 0.1619 -0.8272 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1849 -86.7790 -90.3432 -3.1429 -3.9788 -3.9309

JOB |

Energies

Energy Value Units
SCF Done: -707.649088490 Eh
Zero-point correction 0.244664 Eh
Thermal correction to Energy 0.259515 Eh
Thermal correction to Enthalpy 0.260459 Eh
Thermal correction to Gibbs Free Energy 0.203596 Eh
Sum of electronic and zero-point Energies -707.404425 Eh
Sum of electronic and thermal Energies -707.389574 Eh
Sum of electronic and thermal Enthalpies -707.388630 Eh
Sum of electronic and thermal Free Energies -707.445493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9914 0.1695 0.8486 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1222 -86.7123 -90.5392 3.1503 -3.6186 3.9972

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