GENERAL INFO

Title: 000030515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20773
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: -784.772231009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8275 -1.7880 1.7147 4.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8842 -94.7175 -105.2683 -6.4244 10.3223 0.2809

JOB |

Energies

Energy Value Units
SCF Done: -784.772226430 Eh
Zero-point correction 0.262564 Eh
Thermal correction to Energy 0.278358 Eh
Thermal correction to Enthalpy 0.279302 Eh
Thermal correction to Gibbs Free Energy 0.215483 Eh
Sum of electronic and zero-point Energies -784.509662 Eh
Sum of electronic and thermal Energies -784.493868 Eh
Sum of electronic and thermal Enthalpies -784.492924 Eh
Sum of electronic and thermal Free Energies -784.556744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8682 1.6559 1.7560 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5685 -94.3814 -105.2335 -5.6204 -10.5265 0.2702

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