GENERAL INFO

Title: 000110765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 3
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: -878.354504207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 1.0994 -1.2764 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7596 -105.2552 -113.6188 -0.6239 0.7750 3.6362

JOB |

Energies

Energy Value Units
SCF Done: -878.354453823 Eh
Zero-point correction 0.300775 Eh
Thermal correction to Energy 0.319468 Eh
Thermal correction to Enthalpy 0.320412 Eh
Thermal correction to Gibbs Free Energy 0.252314 Eh
Sum of electronic and zero-point Energies -878.053679 Eh
Sum of electronic and thermal Energies -878.034986 Eh
Sum of electronic and thermal Enthalpies -878.034042 Eh
Sum of electronic and thermal Free Energies -878.102140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8828 1.1508 1.2739 2.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8434 -104.8532 -113.7494 -0.2243 1.1474 -3.1866

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