GENERAL INFO

Title: 000151854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1065.15416175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1474 -1.7182 -4.0760 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4931 -127.2411 -142.3298 3.0724 13.0747 1.3586

JOB |

Energies

Energy Value Units
SCF Done: -1065.15411996 Eh
Zero-point correction 0.275406 Eh
Thermal correction to Energy 0.295539 Eh
Thermal correction to Enthalpy 0.296483 Eh
Thermal correction to Gibbs Free Energy 0.225370 Eh
Sum of electronic and zero-point Energies -1064.878714 Eh
Sum of electronic and thermal Energies -1064.858581 Eh
Sum of electronic and thermal Enthalpies -1064.857637 Eh
Sum of electronic and thermal Free Energies -1064.928750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4790 3.9411 -1.7777 4.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8917 -130.4607 -135.8813 13.3155 -8.9396 5.9681

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