GENERAL INFO

Title: 000076843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -952.997440926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3171 -5.1638 -0.3285 13.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4481 -128.1127 -132.2726 -28.8434 -1.7392 0.1843

JOB |

Energies

Energy Value Units
SCF Done: -952.997437602 Eh
Zero-point correction 0.274676 Eh
Thermal correction to Energy 0.292614 Eh
Thermal correction to Enthalpy 0.293558 Eh
Thermal correction to Gibbs Free Energy 0.228704 Eh
Sum of electronic and zero-point Energies -952.722762 Eh
Sum of electronic and thermal Energies -952.704824 Eh
Sum of electronic and thermal Enthalpies -952.703879 Eh
Sum of electronic and thermal Free Energies -952.768734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3377 5.1251 0.0213 13.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7183 -127.8476 -132.2796 -29.8154 -0.0085 -0.0362

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