GENERAL INFO

Title: 000214835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.392036144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4282 0.2801 -0.3310 6.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9640 -102.9490 -95.4618 -4.2951 3.1127 -7.6363

JOB |

Energies

Energy Value Units
SCF Done: -782.392055816 Eh
Zero-point correction 0.220312 Eh
Thermal correction to Energy 0.234419 Eh
Thermal correction to Enthalpy 0.235363 Eh
Thermal correction to Gibbs Free Energy 0.177627 Eh
Sum of electronic and zero-point Energies -782.171743 Eh
Sum of electronic and thermal Energies -782.157637 Eh
Sum of electronic and thermal Enthalpies -782.156693 Eh
Sum of electronic and thermal Free Energies -782.214428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4326 0.3607 -0.0813 6.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0409 -90.6341 -107.6836 4.3137 -1.9744 0.9447

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