GENERAL INFO

Title: 000272624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.668021948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5232 -0.9648 2.7337 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9995 -98.5598 -100.6544 1.9642 4.7863 -9.5420

JOB |

Energies

Energy Value Units
SCF Done: -747.668064346 Eh
Zero-point correction 0.265773 Eh
Thermal correction to Energy 0.281237 Eh
Thermal correction to Enthalpy 0.282181 Eh
Thermal correction to Gibbs Free Energy 0.221591 Eh
Sum of electronic and zero-point Energies -747.402291 Eh
Sum of electronic and thermal Energies -747.386827 Eh
Sum of electronic and thermal Enthalpies -747.385883 Eh
Sum of electronic and thermal Free Energies -747.446473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8394 -0.6056 2.5187 3.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4054 -101.9333 -95.7360 3.7249 3.8807 -8.2509

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