GENERAL INFO

Title: 000028108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1031.74904798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6871 0.1711 0.9275 1.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3460 -132.9588 -139.4846 0.1042 8.1914 5.0556

JOB |

Energies

Energy Value Units
SCF Done: -1031.74903682 Eh
Zero-point correction 0.343077 Eh
Thermal correction to Energy 0.365706 Eh
Thermal correction to Enthalpy 0.366651 Eh
Thermal correction to Gibbs Free Energy 0.288866 Eh
Sum of electronic and zero-point Energies -1031.405960 Eh
Sum of electronic and thermal Energies -1031.383330 Eh
Sum of electronic and thermal Enthalpies -1031.382386 Eh
Sum of electronic and thermal Free Energies -1031.460171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6927 -0.1181 -0.9319 1.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2076 -133.5418 -138.9305 0.3132 -8.1802 5.4117

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