GENERAL INFO

Title: 000020924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -785.009407643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2019 -1.3345 1.3795 1.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6930 -92.4559 -105.8272 -1.5039 5.0072 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -785.009401946 Eh
Zero-point correction 0.276186 Eh
Thermal correction to Energy 0.293716 Eh
Thermal correction to Enthalpy 0.294660 Eh
Thermal correction to Gibbs Free Energy 0.230312 Eh
Sum of electronic and zero-point Energies -784.733216 Eh
Sum of electronic and thermal Energies -784.715686 Eh
Sum of electronic and thermal Enthalpies -784.714742 Eh
Sum of electronic and thermal Free Energies -784.779090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0787 -1.2232 -1.4904 1.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3566 -92.8679 -105.9307 -0.1355 4.2712 0.8109

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