GENERAL INFO

Title: 000201776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121602
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: -899.389100509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2699 1.7964 1.0976 2.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6155 -108.3576 -115.2974 6.0185 6.0235 -0.5960

JOB |

Energies

Energy Value Units
SCF Done: -899.389091776 Eh
Zero-point correction 0.308546 Eh
Thermal correction to Energy 0.328820 Eh
Thermal correction to Enthalpy 0.329764 Eh
Thermal correction to Gibbs Free Energy 0.257030 Eh
Sum of electronic and zero-point Energies -899.080545 Eh
Sum of electronic and thermal Energies -899.060271 Eh
Sum of electronic and thermal Enthalpies -899.059327 Eh
Sum of electronic and thermal Free Energies -899.132062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3941 -1.3673 -1.4936 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1537 -109.0769 -116.1597 -2.4334 -4.3309 0.6846

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