GENERAL INFO

Title: 000040146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -764.928527737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4455 2.9298 1.0866 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3109 -97.3680 -114.9372 -7.1388 15.1535 -5.3745

JOB |

Energies

Energy Value Units
SCF Done: -764.928505694 Eh
Zero-point correction 0.274780 Eh
Thermal correction to Energy 0.291234 Eh
Thermal correction to Enthalpy 0.292178 Eh
Thermal correction to Gibbs Free Energy 0.226681 Eh
Sum of electronic and zero-point Energies -764.653726 Eh
Sum of electronic and thermal Energies -764.637272 Eh
Sum of electronic and thermal Enthalpies -764.636328 Eh
Sum of electronic and thermal Free Energies -764.701825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1608 3.4056 -0.2170 4.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7157 -104.3820 -109.2184 -1.4797 17.5854 -8.4562

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