GENERAL INFO

Title: 000152534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.553435487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5768 -0.2662 2.8112 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5097 -96.2734 -105.1842 -0.4671 13.6029 3.4085

JOB |

Energies

Energy Value Units
SCF Done: -783.553461969 Eh
Zero-point correction 0.241479 Eh
Thermal correction to Energy 0.256531 Eh
Thermal correction to Enthalpy 0.257475 Eh
Thermal correction to Gibbs Free Energy 0.198392 Eh
Sum of electronic and zero-point Energies -783.311983 Eh
Sum of electronic and thermal Energies -783.296931 Eh
Sum of electronic and thermal Enthalpies -783.295987 Eh
Sum of electronic and thermal Free Energies -783.355070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4959 0.0131 -2.8675 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0911 -96.1970 -106.3105 0.0976 -13.2672 0.9971

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