GENERAL INFO

Title: 000137494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70969
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: -708.460147692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 6.1036 -0.3293 6.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6355 -98.1433 -104.1883 -0.0432 -0.0375 -1.3509

JOB |

Energies

Energy Value Units
SCF Done: -708.460147150 Eh
Zero-point correction 0.239965 Eh
Thermal correction to Energy 0.253304 Eh
Thermal correction to Enthalpy 0.254248 Eh
Thermal correction to Gibbs Free Energy 0.200353 Eh
Sum of electronic and zero-point Energies -708.220182 Eh
Sum of electronic and thermal Energies -708.206843 Eh
Sum of electronic and thermal Enthalpies -708.205899 Eh
Sum of electronic and thermal Free Energies -708.259794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 6.1051 -0.3014 6.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6354 -99.0343 -104.1855 0.0057 -0.0041 -1.4528

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