GENERAL INFO

Title: 000292938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.855592504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0013 2.0072 1.5316 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2302 -111.6281 -109.0970 4.7638 -8.1104 0.3751

JOB |

Energies

Energy Value Units
SCF Done: -895.855544087 Eh
Zero-point correction 0.241937 Eh
Thermal correction to Energy 0.259899 Eh
Thermal correction to Enthalpy 0.260843 Eh
Thermal correction to Gibbs Free Energy 0.194540 Eh
Sum of electronic and zero-point Energies -895.613607 Eh
Sum of electronic and thermal Energies -895.595645 Eh
Sum of electronic and thermal Enthalpies -895.594701 Eh
Sum of electronic and thermal Free Energies -895.661004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9673 -0.7369 2.4705 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0629 -108.8432 -111.0050 9.8368 1.0012 -1.2404

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