GENERAL INFO

Title: 000177048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -782.397918271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1356 4.4778 -0.4104 7.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1202 -103.8691 -111.0040 -11.2895 1.2287 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -782.397916719 Eh
Zero-point correction 0.220530 Eh
Thermal correction to Energy 0.234774 Eh
Thermal correction to Enthalpy 0.235718 Eh
Thermal correction to Gibbs Free Energy 0.178685 Eh
Sum of electronic and zero-point Energies -782.177387 Eh
Sum of electronic and thermal Energies -782.163143 Eh
Sum of electronic and thermal Enthalpies -782.162199 Eh
Sum of electronic and thermal Free Energies -782.219231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1825 -4.4319 0.0211 7.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1290 -103.5742 -110.9772 12.0302 -0.0826 0.3382

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