GENERAL INFO

Title: 000188999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1223.47265201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7726 2.1533 -0.7270 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3217 -146.4738 -164.7788 -21.9157 -10.4399 -7.5477

JOB |

Energies

Energy Value Units
SCF Done: -1223.47259801 Eh
Zero-point correction 0.415173 Eh
Thermal correction to Energy 0.439128 Eh
Thermal correction to Enthalpy 0.440072 Eh
Thermal correction to Gibbs Free Energy 0.361339 Eh
Sum of electronic and zero-point Energies -1223.057425 Eh
Sum of electronic and thermal Energies -1223.033471 Eh
Sum of electronic and thermal Enthalpies -1223.032526 Eh
Sum of electronic and thermal Free Energies -1223.111259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8573 -2.1716 0.3770 2.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7589 -142.9800 -166.5049 19.1071 14.1822 -3.5710

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