GENERAL INFO

Title: 000028934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -782.834571369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5505 0.9033 -0.5899 1.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7724 -79.4536 -94.3675 10.3773 -3.8281 1.5938

JOB |

Energies

Energy Value Units
SCF Done: -782.834570790 Eh
Zero-point correction 0.245892 Eh
Thermal correction to Energy 0.263196 Eh
Thermal correction to Enthalpy 0.264140 Eh
Thermal correction to Gibbs Free Energy 0.200031 Eh
Sum of electronic and zero-point Energies -782.588679 Eh
Sum of electronic and thermal Energies -782.571375 Eh
Sum of electronic and thermal Enthalpies -782.570431 Eh
Sum of electronic and thermal Free Energies -782.634540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5924 0.7920 -0.6373 1.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6571 -78.2683 -94.5094 8.7273 -4.2464 0.9751

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