GENERAL INFO

Title: 000034200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -856.340570059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4375 3.7099 -1.1350 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0036 -124.1856 -106.7314 -6.8825 -0.5602 -1.8040

JOB |

Energies

Energy Value Units
SCF Done: -856.340594098 Eh
Zero-point correction 0.200972 Eh
Thermal correction to Energy 0.215650 Eh
Thermal correction to Enthalpy 0.216595 Eh
Thermal correction to Gibbs Free Energy 0.158218 Eh
Sum of electronic and zero-point Energies -856.139622 Eh
Sum of electronic and thermal Energies -856.124944 Eh
Sum of electronic and thermal Enthalpies -856.124000 Eh
Sum of electronic and thermal Free Energies -856.182376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 -3.0955 2.3537 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7305 -121.9994 -107.5858 8.8156 -1.1520 4.2610

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