GENERAL INFO

Title: 000201873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -840.024259894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 -2.0034 1.8506 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3091 -114.1214 -112.0170 3.4388 0.6413 8.3249

JOB |

Energies

Energy Value Units
SCF Done: -840.024190005 Eh
Zero-point correction 0.278179 Eh
Thermal correction to Energy 0.295231 Eh
Thermal correction to Enthalpy 0.296175 Eh
Thermal correction to Gibbs Free Energy 0.230950 Eh
Sum of electronic and zero-point Energies -839.746011 Eh
Sum of electronic and thermal Energies -839.728959 Eh
Sum of electronic and thermal Enthalpies -839.728015 Eh
Sum of electronic and thermal Free Energies -839.793240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4787 -2.2726 1.4727 2.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0578 -116.9490 -109.4511 3.6394 -0.0511 7.1905

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