GENERAL INFO

Title: 000052083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.78357682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2122 -2.9377 -3.5591 5.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8015 -132.7343 -141.4024 -6.4559 14.2428 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1090.78359332 Eh
Zero-point correction 0.357413 Eh
Thermal correction to Energy 0.381880 Eh
Thermal correction to Enthalpy 0.382824 Eh
Thermal correction to Gibbs Free Energy 0.300867 Eh
Sum of electronic and zero-point Energies -1090.426180 Eh
Sum of electronic and thermal Energies -1090.401713 Eh
Sum of electronic and thermal Enthalpies -1090.400769 Eh
Sum of electronic and thermal Free Energies -1090.482726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9340 4.3823 1.8037 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8648 -133.8991 -140.4409 -0.6214 -14.6571 -3.8899

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