GENERAL INFO

Title: 000150592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -784.557691503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 -1.9515 0.7976 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0774 -90.9889 -114.8662 5.8407 1.9305 -0.4519

JOB |

Energies

Energy Value Units
SCF Done: -784.557671363 Eh
Zero-point correction 0.250723 Eh
Thermal correction to Energy 0.265230 Eh
Thermal correction to Enthalpy 0.266174 Eh
Thermal correction to Gibbs Free Energy 0.210160 Eh
Sum of electronic and zero-point Energies -784.306949 Eh
Sum of electronic and thermal Energies -784.292442 Eh
Sum of electronic and thermal Enthalpies -784.291497 Eh
Sum of electronic and thermal Free Energies -784.347511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 -1.9521 0.8224 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2752 -91.1977 -114.7738 5.5383 1.8849 -0.7568

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