GENERAL INFO

Title: 000294832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2
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: -994.661191329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 0.7934 0.1479 1.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6727 -124.1483 -148.4207 -2.2858 14.1981 -2.9378

JOB |

Energies

Energy Value Units
SCF Done: -994.661126136 Eh
Zero-point correction 0.347314 Eh
Thermal correction to Energy 0.368006 Eh
Thermal correction to Enthalpy 0.368950 Eh
Thermal correction to Gibbs Free Energy 0.296646 Eh
Sum of electronic and zero-point Energies -994.313812 Eh
Sum of electronic and thermal Energies -994.293120 Eh
Sum of electronic and thermal Enthalpies -994.292176 Eh
Sum of electronic and thermal Free Energies -994.364480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 -0.7070 -0.2172 0.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1257 -124.4672 -148.4987 3.6344 -14.1452 0.9169

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