GENERAL INFO

Title: 000051171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -784.737451518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -3.0237 -0.5501 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9924 -99.5582 -109.1302 -15.0185 -3.1193 4.2577

JOB |

Energies

Energy Value Units
SCF Done: -784.737457339 Eh
Zero-point correction 0.260906 Eh
Thermal correction to Energy 0.277776 Eh
Thermal correction to Enthalpy 0.278720 Eh
Thermal correction to Gibbs Free Energy 0.215734 Eh
Sum of electronic and zero-point Energies -784.476552 Eh
Sum of electronic and thermal Energies -784.459681 Eh
Sum of electronic and thermal Enthalpies -784.458737 Eh
Sum of electronic and thermal Free Energies -784.521723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3497 -3.0200 -0.5513 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7781 -99.7299 -109.1461 -14.5051 -2.9141 4.1947

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