GENERAL INFO

Title: 000207149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121753
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: -822.823487231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9107 -4.0094 0.1190 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3384 -108.5093 -113.6560 9.4272 1.6430 0.5306

JOB |

Energies

Energy Value Units
SCF Done: -822.823516067 Eh
Zero-point correction 0.269778 Eh
Thermal correction to Energy 0.285945 Eh
Thermal correction to Enthalpy 0.286889 Eh
Thermal correction to Gibbs Free Energy 0.226005 Eh
Sum of electronic and zero-point Energies -822.553739 Eh
Sum of electronic and thermal Energies -822.537571 Eh
Sum of electronic and thermal Enthalpies -822.536627 Eh
Sum of electronic and thermal Free Energies -822.597511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2317 -3.8414 0.0630 4.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2578 -107.3731 -113.7678 10.7372 0.8470 0.2638

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