GENERAL INFO

Title: 000152533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.152821303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 0.3976 -0.6765 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0562 -78.3429 -100.9932 1.3175 -5.1563 2.9217

JOB |

Energies

Energy Value Units
SCF Done: -669.152819288 Eh
Zero-point correction 0.210728 Eh
Thermal correction to Energy 0.223072 Eh
Thermal correction to Enthalpy 0.224016 Eh
Thermal correction to Gibbs Free Energy 0.172109 Eh
Sum of electronic and zero-point Energies -668.942092 Eh
Sum of electronic and thermal Energies -668.929748 Eh
Sum of electronic and thermal Enthalpies -668.928804 Eh
Sum of electronic and thermal Free Energies -668.980710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2908 0.3975 -0.6666 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3120 -78.3268 -101.1202 1.2322 -4.8122 2.8790

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