GENERAL INFO

Title: 000157366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95058
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: -896.489512776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2738 1.3617 0.0010 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8243 -94.6116 -131.4545 -4.3761 -0.0053 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -896.489544126 Eh
Zero-point correction 0.238362 Eh
Thermal correction to Energy 0.252938 Eh
Thermal correction to Enthalpy 0.253882 Eh
Thermal correction to Gibbs Free Energy 0.196307 Eh
Sum of electronic and zero-point Energies -896.251182 Eh
Sum of electronic and thermal Energies -896.236606 Eh
Sum of electronic and thermal Enthalpies -896.235662 Eh
Sum of electronic and thermal Free Energies -896.293237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2550 -1.4192 -0.0010 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0955 -94.7222 -131.4552 4.5979 0.0049 0.0026

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