GENERAL INFO

Title: 000270564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.724733410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1757 3.0263 -0.3876 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3811 -97.1307 -110.6924 16.5731 -1.6846 -1.3725

JOB |

Energies

Energy Value Units
SCF Done: -747.724733003 Eh
Zero-point correction 0.265770 Eh
Thermal correction to Energy 0.280576 Eh
Thermal correction to Enthalpy 0.281521 Eh
Thermal correction to Gibbs Free Energy 0.223662 Eh
Sum of electronic and zero-point Energies -747.458963 Eh
Sum of electronic and thermal Energies -747.444157 Eh
Sum of electronic and thermal Enthalpies -747.443212 Eh
Sum of electronic and thermal Free Energies -747.501071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2028 -3.0097 0.4311 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3908 -97.1978 -110.6572 -16.1156 1.8957 -1.5474

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