GENERAL INFO

Title: 000254977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.875444064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 0.0888 0.0107 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1103 -99.5475 -115.9499 -11.8697 -0.5368 0.2273

JOB |

Energies

Energy Value Units
SCF Done: -822.875440658 Eh
Zero-point correction 0.270083 Eh
Thermal correction to Energy 0.286928 Eh
Thermal correction to Enthalpy 0.287872 Eh
Thermal correction to Gibbs Free Energy 0.224634 Eh
Sum of electronic and zero-point Energies -822.605358 Eh
Sum of electronic and thermal Energies -822.588513 Eh
Sum of electronic and thermal Enthalpies -822.587568 Eh
Sum of electronic and thermal Free Energies -822.650807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9776 0.0646 0.0136 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1112 -100.1310 -115.9649 11.7135 -0.0520 0.0811

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