GENERAL INFO

Title: 000010172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7807
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: -784.762521108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1492 3.6200 2.9480 6.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7595 -94.3411 -109.6335 2.7979 17.3238 -3.6128

JOB |

Energies

Energy Value Units
SCF Done: -784.762528225 Eh
Zero-point correction 0.266717 Eh
Thermal correction to Energy 0.281353 Eh
Thermal correction to Enthalpy 0.282297 Eh
Thermal correction to Gibbs Free Energy 0.224452 Eh
Sum of electronic and zero-point Energies -784.495812 Eh
Sum of electronic and thermal Energies -784.481176 Eh
Sum of electronic and thermal Enthalpies -784.480231 Eh
Sum of electronic and thermal Free Energies -784.538076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2064 -3.5361 -2.9494 6.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9009 -94.6596 -109.2687 -2.6996 -17.1076 -3.3134

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