GENERAL INFO

Title: 000044044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.372759479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2858 1.2926 0.0046 18.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
48.0389 -114.7215 -122.9817 -0.6787 0.0207 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -915.372774985 Eh
Zero-point correction 0.283257 Eh
Thermal correction to Energy 0.300602 Eh
Thermal correction to Enthalpy 0.301546 Eh
Thermal correction to Gibbs Free Energy 0.238049 Eh
Sum of electronic and zero-point Energies -915.089518 Eh
Sum of electronic and thermal Energies -915.072173 Eh
Sum of electronic and thermal Enthalpies -915.071229 Eh
Sum of electronic and thermal Free Energies -915.134726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2096 -1.1986 0.0020 17.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
39.9987 -114.6819 -122.9820 -1.9962 -0.0039 0.0099

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