GENERAL INFO

Title: 000133547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -953.437177034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8279 1.6629 1.6145 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8239 -120.4953 -121.5690 -7.0239 -2.0765 4.9777

JOB |

Energies

Energy Value Units
SCF Done: -953.437140414 Eh
Zero-point correction 0.299966 Eh
Thermal correction to Energy 0.321745 Eh
Thermal correction to Enthalpy 0.322689 Eh
Thermal correction to Gibbs Free Energy 0.248410 Eh
Sum of electronic and zero-point Energies -953.137175 Eh
Sum of electronic and thermal Energies -953.115395 Eh
Sum of electronic and thermal Enthalpies -953.114451 Eh
Sum of electronic and thermal Free Energies -953.188731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9254 -1.4897 1.6692 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9852 -121.6931 -120.1857 -6.5151 2.5141 -5.2985

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