GENERAL INFO

Title: 000129034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 1
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: -860.633007087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6832 3.0899 0.0005 4.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8191 -120.5556 -111.4408 -13.4304 -0.0204 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -860.632990950 Eh
Zero-point correction 0.260014 Eh
Thermal correction to Energy 0.274675 Eh
Thermal correction to Enthalpy 0.275619 Eh
Thermal correction to Gibbs Free Energy 0.217298 Eh
Sum of electronic and zero-point Energies -860.372977 Eh
Sum of electronic and thermal Energies -860.358316 Eh
Sum of electronic and thermal Enthalpies -860.357372 Eh
Sum of electronic and thermal Free Energies -860.415693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0184 2.7635 0.0002 4.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7190 -117.5223 -111.4390 -12.6447 -0.0180 0.0133

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