GENERAL INFO

Title: 000257045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.576594494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7539 -6.1753 3.0659 6.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4874 -121.1306 -118.8650 -9.7001 8.3226 7.3331

JOB |

Energies

Energy Value Units
SCF Done: -895.576652847 Eh
Zero-point correction 0.228717 Eh
Thermal correction to Energy 0.244680 Eh
Thermal correction to Enthalpy 0.245624 Eh
Thermal correction to Gibbs Free Energy 0.183599 Eh
Sum of electronic and zero-point Energies -895.347936 Eh
Sum of electronic and thermal Energies -895.331973 Eh
Sum of electronic and thermal Enthalpies -895.331029 Eh
Sum of electronic and thermal Free Energies -895.393054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 -6.8620 -0.2585 6.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2830 -124.3646 -113.5920 12.6516 3.6590 -2.5088

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