GENERAL INFO

Title: 000292942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190965
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: -895.854360016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8388 1.7836 -1.3591 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1722 -111.6260 -107.3931 6.5343 10.2725 0.8753

JOB |

Energies

Energy Value Units
SCF Done: -895.854358967 Eh
Zero-point correction 0.241411 Eh
Thermal correction to Energy 0.257854 Eh
Thermal correction to Enthalpy 0.258799 Eh
Thermal correction to Gibbs Free Energy 0.196632 Eh
Sum of electronic and zero-point Energies -895.612948 Eh
Sum of electronic and thermal Energies -895.596505 Eh
Sum of electronic and thermal Enthalpies -895.595560 Eh
Sum of electronic and thermal Free Energies -895.657727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8576 1.7680 -1.3397 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0368 -111.5349 -107.5582 6.4878 10.3004 0.8986

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