GENERAL INFO

Title: 000056459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -840.038354880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6890 0.1535 0.4522 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1357 -110.0191 -114.3285 3.1136 1.1802 -11.6186

JOB |

Energies

Energy Value Units
SCF Done: -840.038342383 Eh
Zero-point correction 0.277781 Eh
Thermal correction to Energy 0.296118 Eh
Thermal correction to Enthalpy 0.297062 Eh
Thermal correction to Gibbs Free Energy 0.227302 Eh
Sum of electronic and zero-point Energies -839.760562 Eh
Sum of electronic and thermal Energies -839.742225 Eh
Sum of electronic and thermal Enthalpies -839.741281 Eh
Sum of electronic and thermal Free Energies -839.811040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 0.0435 -0.4116 2.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4966 -112.9157 -111.7721 -2.4917 0.1517 11.8772

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