GENERAL INFO

Title: 000100640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 1
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: -860.651946194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9180 -0.0027 -0.4643 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7602 -104.5989 -121.0270 -0.0179 -1.6781 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -860.651952723 Eh
Zero-point correction 0.261404 Eh
Thermal correction to Energy 0.276070 Eh
Thermal correction to Enthalpy 0.277015 Eh
Thermal correction to Gibbs Free Energy 0.219090 Eh
Sum of electronic and zero-point Energies -860.390548 Eh
Sum of electronic and thermal Energies -860.375882 Eh
Sum of electronic and thermal Enthalpies -860.374938 Eh
Sum of electronic and thermal Free Energies -860.432863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -0.0005 0.4527 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9188 -104.5989 -121.0186 0.0073 -1.7640 0.0045

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