GENERAL INFO

Title: 000041318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -936.016840792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 1.4420 4.5163 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9536 -105.1696 -129.7978 11.8712 3.9527 0.7888

JOB |

Energies

Energy Value Units
SCF Done: -936.016813885 Eh
Zero-point correction 0.276292 Eh
Thermal correction to Energy 0.295306 Eh
Thermal correction to Enthalpy 0.296250 Eh
Thermal correction to Gibbs Free Energy 0.227559 Eh
Sum of electronic and zero-point Energies -935.740522 Eh
Sum of electronic and thermal Energies -935.721508 Eh
Sum of electronic and thermal Enthalpies -935.720564 Eh
Sum of electronic and thermal Free Energies -935.789255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8256 -2.3637 3.8700 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5874 -105.7977 -128.1579 12.5881 -3.2583 2.7668

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