GENERAL INFO

Title: 000129022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67406
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: -899.352043583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8640 -9.4020 4.7483 10.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2916 -99.9985 -131.5632 -19.1025 15.4347 6.2477

JOB |

Energies

Energy Value Units
SCF Done: -899.351996694 Eh
Zero-point correction 0.310921 Eh
Thermal correction to Energy 0.329760 Eh
Thermal correction to Enthalpy 0.330704 Eh
Thermal correction to Gibbs Free Energy 0.263641 Eh
Sum of electronic and zero-point Energies -899.041076 Eh
Sum of electronic and thermal Energies -899.022237 Eh
Sum of electronic and thermal Enthalpies -899.021293 Eh
Sum of electronic and thermal Free Energies -899.088356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6818 -9.7819 -3.3986 10.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0512 -127.6027 -109.7489 -24.4898 0.8657 7.3054

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