GENERAL INFO

Title: 000051288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32423
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: -1128.91455046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3178 -3.4669 -1.2004 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6767 -142.3573 -145.9621 14.0422 -7.2293 -7.4147

JOB |

Energies

Energy Value Units
SCF Done: -1128.91459278 Eh
Zero-point correction 0.367295 Eh
Thermal correction to Energy 0.389931 Eh
Thermal correction to Enthalpy 0.390875 Eh
Thermal correction to Gibbs Free Energy 0.314229 Eh
Sum of electronic and zero-point Energies -1128.547298 Eh
Sum of electronic and thermal Energies -1128.524662 Eh
Sum of electronic and thermal Enthalpies -1128.523718 Eh
Sum of electronic and thermal Free Energies -1128.600364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4017 3.4735 -1.0799 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0652 -144.2801 -145.3675 13.0626 7.9083 7.4301

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