GENERAL INFO

Title: 000034569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28078
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: -839.964460643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 1.7863 -0.0879 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2729 -110.5330 -99.6442 6.4536 -5.5907 -10.1740

JOB |

Energies

Energy Value Units
SCF Done: -839.964498754 Eh
Zero-point correction 0.275966 Eh
Thermal correction to Energy 0.294251 Eh
Thermal correction to Enthalpy 0.295195 Eh
Thermal correction to Gibbs Free Energy 0.228808 Eh
Sum of electronic and zero-point Energies -839.688533 Eh
Sum of electronic and thermal Energies -839.670248 Eh
Sum of electronic and thermal Enthalpies -839.669304 Eh
Sum of electronic and thermal Free Energies -839.735690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9265 1.1213 1.3240 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7266 -95.0681 -116.3940 7.8468 1.0200 -3.8449

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