GENERAL INFO

Title: 000065661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38390
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: -990.161576120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0548 -2.8551 0.8248 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8697 -124.5302 -128.8354 -2.0112 7.9078 1.2458

JOB |

Energies

Energy Value Units
SCF Done: -990.161600074 Eh
Zero-point correction 0.274095 Eh
Thermal correction to Energy 0.292689 Eh
Thermal correction to Enthalpy 0.293634 Eh
Thermal correction to Gibbs Free Energy 0.226917 Eh
Sum of electronic and zero-point Energies -989.887505 Eh
Sum of electronic and thermal Energies -989.868911 Eh
Sum of electronic and thermal Enthalpies -989.867967 Eh
Sum of electronic and thermal Free Energies -989.934684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0208 -2.9173 -0.7694 5.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0314 -124.6855 -129.6949 1.6190 7.3604 -1.2259

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