GENERAL INFO

Title: 000096551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64223
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: -784.791988745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 2.3332 4.5100 5.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2589 -92.8962 -102.7027 -2.9350 -8.9169 8.4017

JOB |

Energies

Energy Value Units
SCF Done: -784.791988587 Eh
Zero-point correction 0.264398 Eh
Thermal correction to Energy 0.280102 Eh
Thermal correction to Enthalpy 0.281047 Eh
Thermal correction to Gibbs Free Energy 0.219878 Eh
Sum of electronic and zero-point Energies -784.527591 Eh
Sum of electronic and thermal Energies -784.511886 Eh
Sum of electronic and thermal Enthalpies -784.510942 Eh
Sum of electronic and thermal Free Energies -784.572110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 -1.1684 -4.8967 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3805 -97.6939 -98.9127 1.0016 9.0280 9.4160

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