GENERAL INFO

Title: 000186525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112468
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: -706.533169934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1523 -3.3515 -1.0366 5.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0454 -91.0478 -83.5383 -0.9176 1.2415 -4.1399

JOB |

Energies

Energy Value Units
SCF Done: -706.533203285 Eh
Zero-point correction 0.220836 Eh
Thermal correction to Energy 0.235239 Eh
Thermal correction to Enthalpy 0.236183 Eh
Thermal correction to Gibbs Free Energy 0.175779 Eh
Sum of electronic and zero-point Energies -706.312367 Eh
Sum of electronic and thermal Energies -706.297964 Eh
Sum of electronic and thermal Enthalpies -706.297020 Eh
Sum of electronic and thermal Free Energies -706.357424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3741 -3.2278 0.0150 5.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5128 -92.4177 -81.5998 0.7732 0.0704 0.1213

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