GENERAL INFO

Title: 000045480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1144.84312948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0875 2.3655 -0.1627 7.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6614 -129.1707 -146.1684 -11.0673 1.6627 -0.5420

JOB |

Energies

Energy Value Units
SCF Done: -1144.84313787 Eh
Zero-point correction 0.356209 Eh
Thermal correction to Energy 0.378257 Eh
Thermal correction to Enthalpy 0.379201 Eh
Thermal correction to Gibbs Free Energy 0.301591 Eh
Sum of electronic and zero-point Energies -1144.486929 Eh
Sum of electronic and thermal Energies -1144.464881 Eh
Sum of electronic and thermal Enthalpies -1144.463937 Eh
Sum of electronic and thermal Free Energies -1144.541547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0152 2.5742 0.1033 7.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2225 -130.2292 -146.1384 13.6865 1.3505 0.6333

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