GENERAL INFO

Title: 000075135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -879.531676996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2428 1.9925 -0.5740 4.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8924 -109.5925 -110.1705 5.0926 -5.3568 -0.8289

JOB |

Energies

Energy Value Units
SCF Done: -879.531638374 Eh
Zero-point correction 0.317489 Eh
Thermal correction to Energy 0.339347 Eh
Thermal correction to Enthalpy 0.340291 Eh
Thermal correction to Gibbs Free Energy 0.263322 Eh
Sum of electronic and zero-point Energies -879.214150 Eh
Sum of electronic and thermal Energies -879.192291 Eh
Sum of electronic and thermal Enthalpies -879.191347 Eh
Sum of electronic and thermal Free Energies -879.268316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3608 1.8077 -0.1083 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0146 -108.6959 -111.1502 5.9475 -4.5302 -0.1139

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