GENERAL INFO

Title: 000097416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4
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: -899.325350325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6791 -0.7276 1.8488 6.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3373 -112.6516 -113.1412 -2.1768 1.2576 0.2913

JOB |

Energies

Energy Value Units
SCF Done: -899.325268320 Eh
Zero-point correction 0.307299 Eh
Thermal correction to Energy 0.326680 Eh
Thermal correction to Enthalpy 0.327624 Eh
Thermal correction to Gibbs Free Energy 0.256014 Eh
Sum of electronic and zero-point Energies -899.017969 Eh
Sum of electronic and thermal Energies -898.998589 Eh
Sum of electronic and thermal Enthalpies -898.997645 Eh
Sum of electronic and thermal Free Energies -899.069254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6421 2.1014 0.1514 6.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3859 -113.3013 -112.4765 3.0536 0.6614 -0.0338

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