GENERAL INFO

Title: 000030388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1069.80685218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8846 -2.3253 0.4711 2.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4325 -130.5654 -144.5075 -13.1956 2.2186 2.8234

JOB |

Energies

Energy Value Units
SCF Done: -1069.80685458 Eh
Zero-point correction 0.351058 Eh
Thermal correction to Energy 0.373733 Eh
Thermal correction to Enthalpy 0.374677 Eh
Thermal correction to Gibbs Free Energy 0.296614 Eh
Sum of electronic and zero-point Energies -1069.455797 Eh
Sum of electronic and thermal Energies -1069.433121 Eh
Sum of electronic and thermal Enthalpies -1069.432177 Eh
Sum of electronic and thermal Free Energies -1069.510240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 2.3386 0.5004 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5373 -131.0756 -144.6377 -12.4680 -1.9975 -2.9490

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