GENERAL INFO

Title: 000031661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -705.169634148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8535 1.1658 1.1667 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3225 -88.0413 -84.1933 -11.7946 -13.0981 4.0591

JOB |

Energies

Energy Value Units
SCF Done: -705.169594406 Eh
Zero-point correction 0.195447 Eh
Thermal correction to Energy 0.210446 Eh
Thermal correction to Enthalpy 0.211391 Eh
Thermal correction to Gibbs Free Energy 0.151167 Eh
Sum of electronic and zero-point Energies -704.974147 Eh
Sum of electronic and thermal Energies -704.959148 Eh
Sum of electronic and thermal Enthalpies -704.958204 Eh
Sum of electronic and thermal Free Energies -705.018428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8546 1.6461 -0.0865 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0864 -81.8281 -90.2760 -17.2029 -0.5072 2.3028

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