GENERAL INFO

Title: 000111198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 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: -896.555869725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4056 5.8826 0.0034 5.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5660 -115.3712 -126.2586 -8.8157 -0.0029 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -896.555865499 Eh
Zero-point correction 0.237140 Eh
Thermal correction to Energy 0.252626 Eh
Thermal correction to Enthalpy 0.253570 Eh
Thermal correction to Gibbs Free Energy 0.192853 Eh
Sum of electronic and zero-point Energies -896.318726 Eh
Sum of electronic and thermal Energies -896.303240 Eh
Sum of electronic and thermal Enthalpies -896.302295 Eh
Sum of electronic and thermal Free Energies -896.363012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -5.8848 -0.0034 5.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6880 -114.8003 -126.2586 8.8842 0.0029 -0.0134

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