GENERAL INFO

Title: 000283242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.587648599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 3.6943 0.0187 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7821 -96.2126 -100.6299 0.7065 6.7654 -0.6154

JOB |

Energies

Energy Value Units
SCF Done: -783.587644415 Eh
Zero-point correction 0.240786 Eh
Thermal correction to Energy 0.255701 Eh
Thermal correction to Enthalpy 0.256645 Eh
Thermal correction to Gibbs Free Energy 0.197499 Eh
Sum of electronic and zero-point Energies -783.346859 Eh
Sum of electronic and thermal Energies -783.331944 Eh
Sum of electronic and thermal Enthalpies -783.331000 Eh
Sum of electronic and thermal Free Energies -783.390145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -3.6967 0.0363 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6720 -95.7804 -100.7811 0.1475 -6.8735 0.3027

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