GENERAL INFO

Title: 000122963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91684
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: -782.370835036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8898 0.4241 0.6537 4.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3867 -106.0125 -99.4192 3.9633 9.8842 4.1631

JOB |

Energies

Energy Value Units
SCF Done: -782.370878209 Eh
Zero-point correction 0.216645 Eh
Thermal correction to Energy 0.232530 Eh
Thermal correction to Enthalpy 0.233475 Eh
Thermal correction to Gibbs Free Energy 0.169907 Eh
Sum of electronic and zero-point Energies -782.154233 Eh
Sum of electronic and thermal Energies -782.138348 Eh
Sum of electronic and thermal Enthalpies -782.137404 Eh
Sum of electronic and thermal Free Energies -782.200971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8793 -0.8389 0.0477 4.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9336 -97.0308 -107.9998 10.4718 -0.1717 -0.2184

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