GENERAL INFO

Title: 000260016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.277991096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 5.0914 0.0003 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5898 -104.4367 -121.7221 0.0024 -10.0522 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -879.278101460 Eh
Zero-point correction 0.305801 Eh
Thermal correction to Energy 0.325034 Eh
Thermal correction to Enthalpy 0.325978 Eh
Thermal correction to Gibbs Free Energy 0.257616 Eh
Sum of electronic and zero-point Energies -878.972301 Eh
Sum of electronic and thermal Energies -878.953068 Eh
Sum of electronic and thermal Enthalpies -878.952123 Eh
Sum of electronic and thermal Free Energies -879.020485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0914 -0.0001 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9490 -105.8544 -119.3608 0.0004 9.5436 0.0005

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