GENERAL INFO

Title: 000050584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -989.221301042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3765 -0.9817 -0.9497 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4722 -127.0573 -128.2821 8.5682 -7.5515 0.8489

JOB |

Energies

Energy Value Units
SCF Done: -989.221304871 Eh
Zero-point correction 0.266042 Eh
Thermal correction to Energy 0.284808 Eh
Thermal correction to Enthalpy 0.285752 Eh
Thermal correction to Gibbs Free Energy 0.215976 Eh
Sum of electronic and zero-point Energies -988.955263 Eh
Sum of electronic and thermal Energies -988.936497 Eh
Sum of electronic and thermal Enthalpies -988.935553 Eh
Sum of electronic and thermal Free Energies -989.005329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3726 -0.9771 0.9645 2.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2176 -127.4611 -128.3976 -8.3646 -6.5993 -1.0976

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