GENERAL INFO

Title: 000149693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 3
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: -1147.14627957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5465 1.7721 2.2202 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2134 -163.5422 -140.5801 7.5611 23.0213 -10.8385

JOB |

Energies

Energy Value Units
SCF Done: -1147.14635177 Eh
Zero-point correction 0.385522 Eh
Thermal correction to Energy 0.410065 Eh
Thermal correction to Enthalpy 0.411009 Eh
Thermal correction to Gibbs Free Energy 0.328553 Eh
Sum of electronic and zero-point Energies -1146.760830 Eh
Sum of electronic and thermal Energies -1146.736287 Eh
Sum of electronic and thermal Enthalpies -1146.735342 Eh
Sum of electronic and thermal Free Energies -1146.817799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4857 -1.6696 2.3648 3.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1561 -139.6118 -165.2296 -20.1021 13.9733 4.7768

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