GENERAL INFO

Title: 000211257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.213247608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 -2.3273 1.2685 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -98.3414 -114.1525 -3.2949 4.4232 -5.2274

JOB |

Energies

Energy Value Units
SCF Done: -898.213244958 Eh
Zero-point correction 0.289935 Eh
Thermal correction to Energy 0.307369 Eh
Thermal correction to Enthalpy 0.308313 Eh
Thermal correction to Gibbs Free Energy 0.243907 Eh
Sum of electronic and zero-point Energies -897.923310 Eh
Sum of electronic and thermal Energies -897.905876 Eh
Sum of electronic and thermal Enthalpies -897.904932 Eh
Sum of electronic and thermal Free Energies -897.969338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6380 -2.3709 -1.2498 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3080 -98.3263 -114.2228 3.4739 4.3593 5.1449

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