GENERAL INFO

Title: 000034210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 1
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: -708.469405896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7313 1.5517 -0.0075 4.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0541 -80.0966 -104.4139 5.8358 -0.0258 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -708.469406089 Eh
Zero-point correction 0.238085 Eh
Thermal correction to Energy 0.251403 Eh
Thermal correction to Enthalpy 0.252347 Eh
Thermal correction to Gibbs Free Energy 0.197257 Eh
Sum of electronic and zero-point Energies -708.231321 Eh
Sum of electronic and thermal Energies -708.218003 Eh
Sum of electronic and thermal Enthalpies -708.217059 Eh
Sum of electronic and thermal Free Energies -708.272149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6543 -1.7249 0.0075 4.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7730 -80.8972 -104.4141 -7.0748 0.0233 -0.0060

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