GENERAL INFO

Title: 000111119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.06323327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7433 2.2340 1.1535 3.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0281 -122.7800 -145.8640 -2.2457 -2.7098 -0.4448

JOB |

Energies

Energy Value Units
SCF Done: -1130.06326715 Eh
Zero-point correction 0.389208 Eh
Thermal correction to Energy 0.412924 Eh
Thermal correction to Enthalpy 0.413869 Eh
Thermal correction to Gibbs Free Energy 0.337727 Eh
Sum of electronic and zero-point Energies -1129.674059 Eh
Sum of electronic and thermal Energies -1129.650343 Eh
Sum of electronic and thermal Enthalpies -1129.649399 Eh
Sum of electronic and thermal Free Energies -1129.725540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9245 1.9599 1.2044 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1600 -123.2875 -146.0417 -3.2381 -2.6337 -0.1476

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