GENERAL INFO

Title: 000045171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.768504911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 -0.6395 -3.5823 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8670 -97.3389 -108.3965 -2.1115 -10.3282 1.7827

JOB |

Energies

Energy Value Units
SCF Done: -784.768523139 Eh
Zero-point correction 0.263526 Eh
Thermal correction to Energy 0.280120 Eh
Thermal correction to Enthalpy 0.281064 Eh
Thermal correction to Gibbs Free Energy 0.218962 Eh
Sum of electronic and zero-point Energies -784.504997 Eh
Sum of electronic and thermal Energies -784.488404 Eh
Sum of electronic and thermal Enthalpies -784.487459 Eh
Sum of electronic and thermal Free Energies -784.549561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9430 1.7709 3.2400 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7801 -96.5637 -109.0322 5.6203 8.8911 -1.1063

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