GENERAL INFO

Title: 000154605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 2
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: -760.392581154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3881 1.2521 -0.0009 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0839 -87.5907 -101.7228 -12.3971 -0.0007 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -760.392584002 Eh
Zero-point correction 0.203312 Eh
Thermal correction to Energy 0.216890 Eh
Thermal correction to Enthalpy 0.217834 Eh
Thermal correction to Gibbs Free Energy 0.162443 Eh
Sum of electronic and zero-point Energies -760.189272 Eh
Sum of electronic and thermal Energies -760.175694 Eh
Sum of electronic and thermal Enthalpies -760.174750 Eh
Sum of electronic and thermal Free Energies -760.230141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 -1.3093 0.0009 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7936 -88.3136 -101.7224 12.1956 0.0012 0.0017

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