GENERAL INFO

Title: 000094654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -955.678616217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4238 0.8522 -0.6256 6.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8456 -126.7799 -113.0530 -10.7472 10.6777 -1.7058

JOB |

Energies

Energy Value Units
SCF Done: -955.678572677 Eh
Zero-point correction 0.331380 Eh
Thermal correction to Energy 0.353170 Eh
Thermal correction to Enthalpy 0.354114 Eh
Thermal correction to Gibbs Free Energy 0.279288 Eh
Sum of electronic and zero-point Energies -955.347192 Eh
Sum of electronic and thermal Energies -955.325403 Eh
Sum of electronic and thermal Enthalpies -955.324458 Eh
Sum of electronic and thermal Free Energies -955.399285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0033 -2.3417 0.9233 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2963 -119.9171 -125.3547 -12.1754 0.6074 5.1033

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