GENERAL INFO

Title: 000002058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 3
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: -1068.60573157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5388 1.8449 2.6184 4.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7352 -130.2750 -156.1689 -23.6988 -18.2150 4.9984

JOB |

Energies

Energy Value Units
SCF Done: -1068.60570556 Eh
Zero-point correction 0.327397 Eh
Thermal correction to Energy 0.350068 Eh
Thermal correction to Enthalpy 0.351012 Eh
Thermal correction to Gibbs Free Energy 0.269930 Eh
Sum of electronic and zero-point Energies -1068.278308 Eh
Sum of electronic and thermal Energies -1068.255637 Eh
Sum of electronic and thermal Enthalpies -1068.254693 Eh
Sum of electronic and thermal Free Energies -1068.335776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6566 0.5768 -3.0137 4.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9402 -138.6391 -150.3280 13.0073 -24.5526 -10.9272

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