GENERAL INFO

Title: 000155431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96062
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: -1128.87444685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0368 -2.2743 -2.3186 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1762 -144.4985 -149.4749 0.3844 5.7784 -8.2946

JOB |

Energies

Energy Value Units
SCF Done: -1128.87440689 Eh
Zero-point correction 0.366597 Eh
Thermal correction to Energy 0.389800 Eh
Thermal correction to Enthalpy 0.390744 Eh
Thermal correction to Gibbs Free Energy 0.315131 Eh
Sum of electronic and zero-point Energies -1128.507809 Eh
Sum of electronic and thermal Energies -1128.484607 Eh
Sum of electronic and thermal Enthalpies -1128.483663 Eh
Sum of electronic and thermal Free Energies -1128.559276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 1.8846 -2.3271 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1613 -143.3894 -149.6479 5.2397 -7.4215 7.1786

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