GENERAL INFO

Title: 000296375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4
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: -1065.19840144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5223 -2.3293 0.2784 10.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1956 -145.5847 -136.5992 -6.0225 -0.1732 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -1065.19841598 Eh
Zero-point correction 0.275108 Eh
Thermal correction to Energy 0.295132 Eh
Thermal correction to Enthalpy 0.296076 Eh
Thermal correction to Gibbs Free Energy 0.222336 Eh
Sum of electronic and zero-point Energies -1064.923308 Eh
Sum of electronic and thermal Energies -1064.903284 Eh
Sum of electronic and thermal Enthalpies -1064.902340 Eh
Sum of electronic and thermal Free Energies -1064.976080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4901 2.4832 -0.1295 10.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0332 -145.1557 -136.6259 -6.5920 1.1001 0.5757

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