GENERAL INFO

Title: 000038320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24984
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: -784.783984112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 0.5302 -1.1000 3.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8985 -99.7593 -107.2774 -0.0157 11.0287 -3.5098

JOB |

Energies

Energy Value Units
SCF Done: -784.783951882 Eh
Zero-point correction 0.263748 Eh
Thermal correction to Energy 0.280159 Eh
Thermal correction to Enthalpy 0.281103 Eh
Thermal correction to Gibbs Free Energy 0.215580 Eh
Sum of electronic and zero-point Energies -784.520204 Eh
Sum of electronic and thermal Energies -784.503793 Eh
Sum of electronic and thermal Enthalpies -784.502849 Eh
Sum of electronic and thermal Free Energies -784.568372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 1.0801 0.3264 3.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5105 -100.0037 -106.4549 8.1308 7.1618 -4.0855

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