GENERAL INFO

Title: 000293690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.416415788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 4.7878 0.7357 4.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6261 -121.2096 -104.4521 12.5865 2.5699 -2.6267

JOB |

Energies

Energy Value Units
SCF Done: -899.416478218 Eh
Zero-point correction 0.310270 Eh
Thermal correction to Energy 0.330091 Eh
Thermal correction to Enthalpy 0.331035 Eh
Thermal correction to Gibbs Free Energy 0.258819 Eh
Sum of electronic and zero-point Energies -899.106209 Eh
Sum of electronic and thermal Energies -899.086387 Eh
Sum of electronic and thermal Enthalpies -899.085443 Eh
Sum of electronic and thermal Free Energies -899.157659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4075 -4.2529 1.8437 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8316 -109.2348 -108.9678 11.2612 -7.4397 6.1210

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