GENERAL INFO

Title: 000218126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.616139860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 -1.8463 -1.0324 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1431 -94.2728 -96.7773 4.4358 -2.2293 1.1003

JOB |

Energies

Energy Value Units
SCF Done: -709.616073667 Eh
Zero-point correction 0.260175 Eh
Thermal correction to Energy 0.275346 Eh
Thermal correction to Enthalpy 0.276290 Eh
Thermal correction to Gibbs Free Energy 0.216057 Eh
Sum of electronic and zero-point Energies -709.355898 Eh
Sum of electronic and thermal Energies -709.340728 Eh
Sum of electronic and thermal Enthalpies -709.339784 Eh
Sum of electronic and thermal Free Energies -709.400017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 -1.8368 -1.0880 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5811 -94.5616 -96.8532 4.1700 -2.0260 1.2564

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