GENERAL INFO

Title: 000181381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -744.546120482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 -5.1307 -0.0057 5.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9500 -110.9437 -96.9449 4.2829 0.0521 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -744.546128369 Eh
Zero-point correction 0.227598 Eh
Thermal correction to Energy 0.241957 Eh
Thermal correction to Enthalpy 0.242901 Eh
Thermal correction to Gibbs Free Energy 0.186455 Eh
Sum of electronic and zero-point Energies -744.318531 Eh
Sum of electronic and thermal Energies -744.304171 Eh
Sum of electronic and thermal Enthalpies -744.303227 Eh
Sum of electronic and thermal Free Energies -744.359674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 -5.1141 -0.0074 5.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9929 -111.5379 -96.9451 3.1334 0.0604 -0.0137

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