GENERAL INFO

Title: 000136428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69627
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: -764.949011159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -4.6387 -0.0007 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2252 -95.2663 -113.9432 0.0078 -0.6754 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -764.949011236 Eh
Zero-point correction 0.275534 Eh
Thermal correction to Energy 0.292653 Eh
Thermal correction to Enthalpy 0.293597 Eh
Thermal correction to Gibbs Free Energy 0.228771 Eh
Sum of electronic and zero-point Energies -764.673477 Eh
Sum of electronic and thermal Energies -764.656358 Eh
Sum of electronic and thermal Enthalpies -764.655414 Eh
Sum of electronic and thermal Free Energies -764.720240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 4.6387 0.0005 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2265 -95.5440 -113.9417 -0.0036 0.7014 -0.0023

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