GENERAL INFO

Title: 000151664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -822.798089637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 -2.5794 -2.2616 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5930 -106.6603 -112.6563 11.1640 7.9020 -1.1278

JOB |

Energies

Energy Value Units
SCF Done: -822.798080244 Eh
Zero-point correction 0.268029 Eh
Thermal correction to Energy 0.284759 Eh
Thermal correction to Enthalpy 0.285703 Eh
Thermal correction to Gibbs Free Energy 0.223328 Eh
Sum of electronic and zero-point Energies -822.530051 Eh
Sum of electronic and thermal Energies -822.513321 Eh
Sum of electronic and thermal Enthalpies -822.512377 Eh
Sum of electronic and thermal Free Energies -822.574752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 -2.7185 2.1044 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2233 -106.3012 -112.7893 -11.2608 6.6948 1.4868

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