GENERAL INFO

Title: 000214637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.262821623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1699 4.9956 -0.0046 7.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5390 -93.8307 -94.1948 -14.0123 0.0159 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -779.262817936 Eh
Zero-point correction 0.182284 Eh
Thermal correction to Energy 0.196090 Eh
Thermal correction to Enthalpy 0.197035 Eh
Thermal correction to Gibbs Free Energy 0.141587 Eh
Sum of electronic and zero-point Energies -779.080534 Eh
Sum of electronic and thermal Energies -779.066728 Eh
Sum of electronic and thermal Enthalpies -779.065783 Eh
Sum of electronic and thermal Free Energies -779.121231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1178 -5.0592 0.0002 7.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6454 -94.4926 -94.1947 -14.2809 -0.0087 -0.0189

Report data Creative Commons License
This HTML file Creative Commons License