GENERAL INFO

Title: 000021171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1128.85789869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 -0.9983 0.5191 1.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8899 -138.6850 -145.5313 -9.1863 -2.1541 -3.3872

JOB |

Energies

Energy Value Units
SCF Done: -1128.85787115 Eh
Zero-point correction 0.368097 Eh
Thermal correction to Energy 0.389515 Eh
Thermal correction to Enthalpy 0.390460 Eh
Thermal correction to Gibbs Free Energy 0.317751 Eh
Sum of electronic and zero-point Energies -1128.489774 Eh
Sum of electronic and thermal Energies -1128.468356 Eh
Sum of electronic and thermal Enthalpies -1128.467412 Eh
Sum of electronic and thermal Free Energies -1128.540120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 0.9636 0.5755 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6400 -139.4105 -145.1410 -9.1127 1.6309 3.7337

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