GENERAL INFO

Title: 000187059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -706.532897855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0794 -3.1259 1.1783 4.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1827 -88.2016 -84.9144 -3.5683 -1.9439 5.3328

JOB |

Energies

Energy Value Units
SCF Done: -706.532891836 Eh
Zero-point correction 0.221446 Eh
Thermal correction to Energy 0.236313 Eh
Thermal correction to Enthalpy 0.237258 Eh
Thermal correction to Gibbs Free Energy 0.176744 Eh
Sum of electronic and zero-point Energies -706.311446 Eh
Sum of electronic and thermal Energies -706.296578 Eh
Sum of electronic and thermal Enthalpies -706.295634 Eh
Sum of electronic and thermal Free Energies -706.356148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8624 -3.5276 0.0366 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3944 -91.1515 -81.2355 -2.2688 -2.6247 1.8438

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