GENERAL INFO

Title: 000097255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 3
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: -899.169812774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5089 2.0237 1.3169 3.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8687 -115.6820 -119.9656 -0.8386 13.7558 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -899.169765808 Eh
Zero-point correction 0.296542 Eh
Thermal correction to Energy 0.315283 Eh
Thermal correction to Enthalpy 0.316227 Eh
Thermal correction to Gibbs Free Energy 0.246311 Eh
Sum of electronic and zero-point Energies -898.873223 Eh
Sum of electronic and thermal Energies -898.854483 Eh
Sum of electronic and thermal Enthalpies -898.853539 Eh
Sum of electronic and thermal Free Energies -898.923455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3949 2.1829 1.2732 3.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8058 -115.3932 -120.5683 0.2802 13.0950 0.6758

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