GENERAL INFO

Title: 000146027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 4
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: -970.804933743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6677 3.5689 -0.0127 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0611 -120.2464 -122.6120 -3.3282 -0.0342 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -970.804998205 Eh
Zero-point correction 0.233267 Eh
Thermal correction to Energy 0.249147 Eh
Thermal correction to Enthalpy 0.250091 Eh
Thermal correction to Gibbs Free Energy 0.189960 Eh
Sum of electronic and zero-point Energies -970.571731 Eh
Sum of electronic and thermal Energies -970.555852 Eh
Sum of electronic and thermal Enthalpies -970.554907 Eh
Sum of electronic and thermal Free Energies -970.615039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -3.7481 0.0137 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0946 -119.8036 -122.6118 3.9286 0.0304 0.0078

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