GENERAL INFO

Title: 000042993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29604
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: -1128.86336002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0603 3.8317 0.7041 4.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6296 -133.5024 -137.7552 4.5605 -7.4614 -4.3516

JOB |

Energies

Energy Value Units
SCF Done: -1128.86338015 Eh
Zero-point correction 0.365157 Eh
Thermal correction to Energy 0.389468 Eh
Thermal correction to Enthalpy 0.390412 Eh
Thermal correction to Gibbs Free Energy 0.310304 Eh
Sum of electronic and zero-point Energies -1128.498223 Eh
Sum of electronic and thermal Energies -1128.473913 Eh
Sum of electronic and thermal Enthalpies -1128.472968 Eh
Sum of electronic and thermal Free Energies -1128.553076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0800 -3.8622 -0.4650 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1873 -135.0959 -137.6283 -4.0233 8.3253 -4.6158

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