GENERAL INFO

Title: 000111304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -898.085118826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5134 -1.3327 1.4002 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3306 -115.6489 -108.7999 10.9359 -11.5892 -5.9143

JOB |

Energies

Energy Value Units
SCF Done: -898.085106140 Eh
Zero-point correction 0.282654 Eh
Thermal correction to Energy 0.303845 Eh
Thermal correction to Enthalpy 0.304790 Eh
Thermal correction to Gibbs Free Energy 0.230857 Eh
Sum of electronic and zero-point Energies -897.802452 Eh
Sum of electronic and thermal Energies -897.781261 Eh
Sum of electronic and thermal Enthalpies -897.780317 Eh
Sum of electronic and thermal Free Energies -897.854249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 -1.5398 -1.0866 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7801 -107.8409 -113.4371 -17.0739 -5.8146 6.4539

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