GENERAL INFO

Title: 000276818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174438
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: -895.573569384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0055 -9.0205 0.3278 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8215 -126.6115 -117.5960 -20.0119 -2.4304 -3.9575

JOB |

Energies

Energy Value Units
SCF Done: -895.573580047 Eh
Zero-point correction 0.229362 Eh
Thermal correction to Energy 0.245439 Eh
Thermal correction to Enthalpy 0.246384 Eh
Thermal correction to Gibbs Free Energy 0.184796 Eh
Sum of electronic and zero-point Energies -895.344218 Eh
Sum of electronic and thermal Energies -895.328141 Eh
Sum of electronic and thermal Enthalpies -895.327196 Eh
Sum of electronic and thermal Free Energies -895.388785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8393 -9.1127 0.2725 10.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7111 -126.1262 -118.1520 19.4611 -4.1412 4.7008

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