GENERAL INFO

Title: 000160332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 N 1 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: -970.450426285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1335 -2.4189 -0.0015 7.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5474 -109.1802 -129.3050 11.3938 0.0079 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -970.450432235 Eh
Zero-point correction 0.221108 Eh
Thermal correction to Energy 0.236039 Eh
Thermal correction to Enthalpy 0.236983 Eh
Thermal correction to Gibbs Free Energy 0.178973 Eh
Sum of electronic and zero-point Energies -970.229325 Eh
Sum of electronic and thermal Energies -970.214393 Eh
Sum of electronic and thermal Enthalpies -970.213449 Eh
Sum of electronic and thermal Free Energies -970.271459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1269 2.4384 0.0015 7.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8930 -109.1622 -129.3051 -11.1033 -0.0080 -0.0009

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