GENERAL INFO

Title: 000288058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O5
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: -1140.47378495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9531 -0.2478 4.7931 5.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2975 -134.4718 -141.0268 -1.8568 0.0197 -8.5306

JOB |

Energies

Energy Value Units
SCF Done: -1140.47378542 Eh
Zero-point correction 0.281416 Eh
Thermal correction to Energy 0.302632 Eh
Thermal correction to Enthalpy 0.303576 Eh
Thermal correction to Gibbs Free Energy 0.229557 Eh
Sum of electronic and zero-point Energies -1140.192369 Eh
Sum of electronic and thermal Energies -1140.171154 Eh
Sum of electronic and thermal Enthalpies -1140.170210 Eh
Sum of electronic and thermal Free Energies -1140.244229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9032 -2.2062 -4.2960 5.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9621 -129.6442 -144.9855 -4.8946 4.5909 4.6915

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