GENERAL INFO

Title: 000265057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166924
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: -783.591738439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6985 -5.6410 0.2437 8.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0967 -103.1536 -109.6981 -12.2251 0.9505 -0.3217

JOB |

Energies

Energy Value Units
SCF Done: -783.591747512 Eh
Zero-point correction 0.241998 Eh
Thermal correction to Energy 0.257180 Eh
Thermal correction to Enthalpy 0.258124 Eh
Thermal correction to Gibbs Free Energy 0.199526 Eh
Sum of electronic and zero-point Energies -783.349750 Eh
Sum of electronic and thermal Energies -783.334567 Eh
Sum of electronic and thermal Enthalpies -783.333623 Eh
Sum of electronic and thermal Free Energies -783.392221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8774 5.4595 0.0041 8.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4617 -102.5656 -109.7172 -13.6641 0.0223 0.0063

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