GENERAL INFO

Title: 000002199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -899.372834250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5064 1.9561 -3.6154 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8487 -106.9666 -121.0826 -5.5720 -21.2494 4.6557

JOB |

Energies

Energy Value Units
SCF Done: -899.372773100 Eh
Zero-point correction 0.309715 Eh
Thermal correction to Energy 0.328245 Eh
Thermal correction to Enthalpy 0.329189 Eh
Thermal correction to Gibbs Free Energy 0.260045 Eh
Sum of electronic and zero-point Energies -899.063058 Eh
Sum of electronic and thermal Energies -899.044528 Eh
Sum of electronic and thermal Enthalpies -899.043584 Eh
Sum of electronic and thermal Free Energies -899.112728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3763 -1.8146 -3.7389 4.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5831 -104.5676 -120.4651 -7.7857 20.3376 -6.2175

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