GENERAL INFO

Title: 000179344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -991.351536244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7114 2.5156 -0.6776 3.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7116 -123.3279 -116.1281 -1.2506 11.5942 3.6784

JOB |

Energies

Energy Value Units
SCF Done: -991.351612425 Eh
Zero-point correction 0.296187 Eh
Thermal correction to Energy 0.315623 Eh
Thermal correction to Enthalpy 0.316567 Eh
Thermal correction to Gibbs Free Energy 0.247260 Eh
Sum of electronic and zero-point Energies -991.055426 Eh
Sum of electronic and thermal Energies -991.035990 Eh
Sum of electronic and thermal Enthalpies -991.035046 Eh
Sum of electronic and thermal Free Energies -991.104353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5839 2.3840 -1.2359 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3114 -120.7733 -117.9353 1.0101 11.1920 5.4923

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