GENERAL INFO

Title: 000159468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 4
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: -819.694703821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0453 -4.9709 2.0398 7.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4941 -83.5473 -99.3164 8.9006 -1.2877 4.0309

JOB |

Energies

Energy Value Units
SCF Done: -819.694655990 Eh
Zero-point correction 0.230577 Eh
Thermal correction to Energy 0.246998 Eh
Thermal correction to Enthalpy 0.247943 Eh
Thermal correction to Gibbs Free Energy 0.185379 Eh
Sum of electronic and zero-point Energies -819.464079 Eh
Sum of electronic and thermal Energies -819.447658 Eh
Sum of electronic and thermal Enthalpies -819.446713 Eh
Sum of electronic and thermal Free Energies -819.509277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9703 4.0069 -1.6197 7.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0034 -81.1998 -98.5857 -1.8498 0.3809 3.9470

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