GENERAL INFO

Title: 000071651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -667.285187643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6298 -2.9430 0.0576 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1527 -84.7171 -82.3972 -1.7419 -1.9640 0.6279

JOB |

Energies

Energy Value Units
SCF Done: -667.285204564 Eh
Zero-point correction 0.194996 Eh
Thermal correction to Energy 0.208038 Eh
Thermal correction to Enthalpy 0.208982 Eh
Thermal correction to Gibbs Free Energy 0.152441 Eh
Sum of electronic and zero-point Energies -667.090208 Eh
Sum of electronic and thermal Energies -667.077166 Eh
Sum of electronic and thermal Enthalpies -667.076222 Eh
Sum of electronic and thermal Free Energies -667.132764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 -2.8763 0.2098 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7537 -84.7405 -82.2833 2.7144 -2.1263 -0.5499

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