GENERAL INFO

Title: 000201450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119545
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: -783.613435406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 2.1542 0.0904 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0366 -102.3336 -110.1258 -0.2354 0.6278 0.3895

JOB |

Energies

Energy Value Units
SCF Done: -783.613445770 Eh
Zero-point correction 0.241824 Eh
Thermal correction to Energy 0.257144 Eh
Thermal correction to Enthalpy 0.258089 Eh
Thermal correction to Gibbs Free Energy 0.197830 Eh
Sum of electronic and zero-point Energies -783.371622 Eh
Sum of electronic and thermal Energies -783.356301 Eh
Sum of electronic and thermal Enthalpies -783.355357 Eh
Sum of electronic and thermal Free Energies -783.415616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5556 2.1235 0.0057 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1243 -102.4660 -110.1516 -0.6959 0.0208 0.0386

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