GENERAL INFO

Title: 000023210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16236
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: -781.641525563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4005 3.5964 3.4617 5.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8018 -85.8589 -99.0412 -0.3078 -3.7820 -4.9513

JOB |

Energies

Energy Value Units
SCF Done: -781.641554313 Eh
Zero-point correction 0.224577 Eh
Thermal correction to Energy 0.240778 Eh
Thermal correction to Enthalpy 0.241723 Eh
Thermal correction to Gibbs Free Energy 0.179646 Eh
Sum of electronic and zero-point Energies -781.416977 Eh
Sum of electronic and thermal Energies -781.400776 Eh
Sum of electronic and thermal Enthalpies -781.399832 Eh
Sum of electronic and thermal Free Energies -781.461908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5939 -2.8006 3.1490 5.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0773 -84.6322 -99.2115 -1.9656 7.6530 3.6972

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