GENERAL INFO

Title: 000296660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189584
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: -708.376531630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7874 0.0621 -2.6671 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7008 -100.1666 -100.3304 6.4194 -5.6076 -0.9732

JOB |

Energies

Energy Value Units
SCF Done: -708.376514461 Eh
Zero-point correction 0.237418 Eh
Thermal correction to Energy 0.251410 Eh
Thermal correction to Enthalpy 0.252354 Eh
Thermal correction to Gibbs Free Energy 0.194178 Eh
Sum of electronic and zero-point Energies -708.139096 Eh
Sum of electronic and thermal Energies -708.125105 Eh
Sum of electronic and thermal Enthalpies -708.124161 Eh
Sum of electronic and thermal Free Energies -708.182337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8125 -2.6430 -0.2089 3.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8962 -99.4691 -101.2931 -5.8331 -4.7093 0.0531

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