GENERAL INFO

Title: 000029521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22372
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: -899.399103621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3783 1.4350 -2.6786 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1696 -114.4085 -116.6695 -6.8569 13.5415 -5.3180

JOB |

Energies

Energy Value Units
SCF Done: -899.399106859 Eh
Zero-point correction 0.308555 Eh
Thermal correction to Energy 0.328280 Eh
Thermal correction to Enthalpy 0.329225 Eh
Thermal correction to Gibbs Free Energy 0.255216 Eh
Sum of electronic and zero-point Energies -899.090552 Eh
Sum of electronic and thermal Energies -899.070826 Eh
Sum of electronic and thermal Enthalpies -899.069882 Eh
Sum of electronic and thermal Free Energies -899.143891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 1.4939 2.6724 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6066 -117.5876 -117.2980 4.4149 13.8824 1.4330

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