GENERAL INFO

Title: 000185301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111176
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: -706.500952858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6469 -0.2209 -1.7146 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7042 -104.5809 -89.6124 0.2039 0.1055 -3.0930

JOB |

Energies

Energy Value Units
SCF Done: -706.500957774 Eh
Zero-point correction 0.222424 Eh
Thermal correction to Energy 0.236501 Eh
Thermal correction to Enthalpy 0.237445 Eh
Thermal correction to Gibbs Free Energy 0.181230 Eh
Sum of electronic and zero-point Energies -706.278534 Eh
Sum of electronic and thermal Energies -706.264457 Eh
Sum of electronic and thermal Enthalpies -706.263513 Eh
Sum of electronic and thermal Free Energies -706.319727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6188 0.2310 1.7236 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7242 -104.5724 -89.2467 -0.9704 0.4209 -2.6410

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