GENERAL INFO

Title: 000291356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.744257403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4129 -8.5320 1.0405 8.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3417 -119.8970 -103.6596 12.0708 -3.2833 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -784.744280060 Eh
Zero-point correction 0.262077 Eh
Thermal correction to Energy 0.278880 Eh
Thermal correction to Enthalpy 0.279824 Eh
Thermal correction to Gibbs Free Energy 0.216241 Eh
Sum of electronic and zero-point Energies -784.482204 Eh
Sum of electronic and thermal Energies -784.465400 Eh
Sum of electronic and thermal Enthalpies -784.464456 Eh
Sum of electronic and thermal Free Energies -784.528039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 -8.6028 -0.1286 8.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1276 -118.6623 -104.1544 13.7422 -1.4747 -3.1110

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