GENERAL INFO

Title: 000090399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -823.993984367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0374 -2.6414 -1.4900 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6474 -110.4940 -114.8140 -4.8444 1.1767 -5.0040

JOB |

Energies

Energy Value Units
SCF Done: -823.993961798 Eh
Zero-point correction 0.290760 Eh
Thermal correction to Energy 0.308489 Eh
Thermal correction to Enthalpy 0.309433 Eh
Thermal correction to Gibbs Free Energy 0.240958 Eh
Sum of electronic and zero-point Energies -823.703202 Eh
Sum of electronic and thermal Energies -823.685473 Eh
Sum of electronic and thermal Enthalpies -823.684529 Eh
Sum of electronic and thermal Free Energies -823.753003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9623 2.5282 -1.8045 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8436 -109.4799 -115.4096 -5.2795 0.6804 4.2193

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