GENERAL INFO

Title: 000170090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1086.19553279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5686 -3.9219 -0.1821 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1638 -88.9704 -140.2413 -2.4177 0.7183 5.2089

JOB |

Energies

Energy Value Units
SCF Done: -1086.19553380 Eh
Zero-point correction 0.348528 Eh
Thermal correction to Energy 0.371923 Eh
Thermal correction to Enthalpy 0.372867 Eh
Thermal correction to Gibbs Free Energy 0.293521 Eh
Sum of electronic and zero-point Energies -1085.847006 Eh
Sum of electronic and thermal Energies -1085.823611 Eh
Sum of electronic and thermal Enthalpies -1085.822667 Eh
Sum of electronic and thermal Free Energies -1085.902013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3963 3.9086 0.0178 5.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1819 -88.7038 -140.7677 -1.6464 -0.3947 -0.9644

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