GENERAL INFO

Title: 000272509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.460745230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1603 3.2524 -0.5706 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1042 -114.2386 -89.5969 -0.4505 5.9916 2.1335

JOB |

Energies

Energy Value Units
SCF Done: -708.460769832 Eh
Zero-point correction 0.240137 Eh
Thermal correction to Energy 0.253315 Eh
Thermal correction to Enthalpy 0.254260 Eh
Thermal correction to Gibbs Free Energy 0.199369 Eh
Sum of electronic and zero-point Energies -708.220633 Eh
Sum of electronic and thermal Energies -708.207454 Eh
Sum of electronic and thermal Enthalpies -708.206510 Eh
Sum of electronic and thermal Free Energies -708.261401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4156 -3.1207 0.7121 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3220 -113.6346 -89.7848 2.2308 -6.2478 2.7371

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