GENERAL INFO

Title: 000247041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151255
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: -783.610191356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0351 -0.5450 0.0468 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7320 -98.2221 -109.4008 9.8890 -2.9404 -2.2801

JOB |

Energies

Energy Value Units
SCF Done: -783.610221115 Eh
Zero-point correction 0.240903 Eh
Thermal correction to Energy 0.255793 Eh
Thermal correction to Enthalpy 0.256737 Eh
Thermal correction to Gibbs Free Energy 0.198481 Eh
Sum of electronic and zero-point Energies -783.369318 Eh
Sum of electronic and thermal Energies -783.354428 Eh
Sum of electronic and thermal Enthalpies -783.353484 Eh
Sum of electronic and thermal Free Energies -783.411741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 0.4261 0.0140 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0853 -96.8615 -109.8741 11.2380 0.1059 -0.1246

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