GENERAL INFO

Title: 000266045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.770946848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 3.3996 -0.7743 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7614 -109.4841 -119.5006 -7.9837 -1.3387 -1.0786

JOB |

Energies

Energy Value Units
SCF Done: -896.770942486 Eh
Zero-point correction 0.251368 Eh
Thermal correction to Energy 0.267608 Eh
Thermal correction to Enthalpy 0.268552 Eh
Thermal correction to Gibbs Free Energy 0.208353 Eh
Sum of electronic and zero-point Energies -896.519574 Eh
Sum of electronic and thermal Energies -896.503334 Eh
Sum of electronic and thermal Enthalpies -896.502390 Eh
Sum of electronic and thermal Free Energies -896.562589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3154 3.4048 0.7331 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5818 -109.5706 -119.4689 8.2483 -1.7376 0.8697

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