GENERAL INFO

Title: 000295257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.075152780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 5.3517 0.1528 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6996 -99.2896 -119.3548 2.8695 -0.8580 0.2224

JOB |

Energies

Energy Value Units
SCF Done: -840.075159339 Eh
Zero-point correction 0.280469 Eh
Thermal correction to Energy 0.298084 Eh
Thermal correction to Enthalpy 0.299028 Eh
Thermal correction to Gibbs Free Energy 0.232941 Eh
Sum of electronic and zero-point Energies -839.794690 Eh
Sum of electronic and thermal Energies -839.777076 Eh
Sum of electronic and thermal Enthalpies -839.776131 Eh
Sum of electronic and thermal Free Energies -839.842218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 5.3609 0.0083 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0710 -99.1134 -119.3752 -2.1606 -0.0684 -0.0011

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