GENERAL INFO

Title: 000016175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 3
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: -990.149080296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8457 0.1447 -1.0429 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4751 -111.5488 -131.7342 0.2702 -5.2057 -5.4754

JOB |

Energies

Energy Value Units
SCF Done: -990.149053697 Eh
Zero-point correction 0.272475 Eh
Thermal correction to Energy 0.291574 Eh
Thermal correction to Enthalpy 0.292518 Eh
Thermal correction to Gibbs Free Energy 0.223589 Eh
Sum of electronic and zero-point Energies -989.876578 Eh
Sum of electronic and thermal Energies -989.857480 Eh
Sum of electronic and thermal Enthalpies -989.856536 Eh
Sum of electronic and thermal Free Energies -989.925464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8300 -0.5198 0.9642 3.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0143 -109.9316 -133.3458 -2.0420 4.4817 -0.5202

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