GENERAL INFO

Title: 000077606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.642946302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -1.3038 2.0181 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9669 -86.7034 -89.7208 3.4492 2.3527 2.5265

JOB |

Energies

Energy Value Units
SCF Done: -781.642965347 Eh
Zero-point correction 0.224876 Eh
Thermal correction to Energy 0.240520 Eh
Thermal correction to Enthalpy 0.241465 Eh
Thermal correction to Gibbs Free Energy 0.178585 Eh
Sum of electronic and zero-point Energies -781.418089 Eh
Sum of electronic and thermal Energies -781.402445 Eh
Sum of electronic and thermal Enthalpies -781.401501 Eh
Sum of electronic and thermal Free Energies -781.464381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 1.1190 -2.1781 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1799 -87.1544 -90.1487 -3.8379 -2.1043 1.9458

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