GENERAL INFO

Title: 000223148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.591935388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5026 -2.1247 -0.4576 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7255 -116.0570 -116.7113 -13.8963 2.9015 -2.7473

JOB |

Energies

Energy Value Units
SCF Done: -932.591930046 Eh
Zero-point correction 0.226456 Eh
Thermal correction to Energy 0.243189 Eh
Thermal correction to Enthalpy 0.244133 Eh
Thermal correction to Gibbs Free Energy 0.179225 Eh
Sum of electronic and zero-point Energies -932.365474 Eh
Sum of electronic and thermal Energies -932.348741 Eh
Sum of electronic and thermal Enthalpies -932.347797 Eh
Sum of electronic and thermal Free Energies -932.412705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6927 1.3522 0.8735 5.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2823 -118.4831 -111.6122 -6.2150 -11.6534 0.9388

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