GENERAL INFO

Title: 000227754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1010.02671841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9633 1.8360 0.0527 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0559 -113.6219 -131.6512 -14.8075 -3.8106 2.3673

JOB |

Energies

Energy Value Units
SCF Done: -1010.02671735 Eh
Zero-point correction 0.261975 Eh
Thermal correction to Energy 0.280315 Eh
Thermal correction to Enthalpy 0.281259 Eh
Thermal correction to Gibbs Free Energy 0.213074 Eh
Sum of electronic and zero-point Energies -1009.764743 Eh
Sum of electronic and thermal Energies -1009.746402 Eh
Sum of electronic and thermal Enthalpies -1009.745458 Eh
Sum of electronic and thermal Free Energies -1009.813643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 -1.7805 0.0015 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4707 -114.8716 -131.6720 14.7302 3.7489 1.6938

Report data Creative Commons License
This HTML file Creative Commons License