GENERAL INFO

Title: 000183806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113088
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: -899.356910076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 -2.9135 1.2369 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7581 -98.0682 -114.0690 -6.6321 -4.2184 15.3761

JOB |

Energies

Energy Value Units
SCF Done: -899.356823090 Eh
Zero-point correction 0.308920 Eh
Thermal correction to Energy 0.328298 Eh
Thermal correction to Enthalpy 0.329242 Eh
Thermal correction to Gibbs Free Energy 0.258950 Eh
Sum of electronic and zero-point Energies -899.047903 Eh
Sum of electronic and thermal Energies -899.028525 Eh
Sum of electronic and thermal Enthalpies -899.027581 Eh
Sum of electronic and thermal Free Energies -899.097874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0804 -2.0758 -2.5127 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1561 -90.0437 -122.8067 8.1650 1.3074 -3.5911

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