GENERAL INFO

Title: 000055142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.880653657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1448 5.1197 -0.0674 6.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4281 -94.3543 -117.3148 16.8337 2.6512 5.3178

JOB |

Energies

Energy Value Units
SCF Done: -860.880618914 Eh
Zero-point correction 0.275325 Eh
Thermal correction to Energy 0.292778 Eh
Thermal correction to Enthalpy 0.293722 Eh
Thermal correction to Gibbs Free Energy 0.229234 Eh
Sum of electronic and zero-point Energies -860.605294 Eh
Sum of electronic and thermal Energies -860.587841 Eh
Sum of electronic and thermal Enthalpies -860.586897 Eh
Sum of electronic and thermal Free Energies -860.651385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8457 5.3339 -0.3881 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6078 -96.9376 -118.2490 19.1298 1.4359 2.4172

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