GENERAL INFO

Title: 000029978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1165.79228848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 3.1974 -2.3068 4.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8649 -159.0431 -151.8606 8.9927 -0.0887 -6.9489

JOB |

Energies

Energy Value Units
SCF Done: -1165.79227290 Eh
Zero-point correction 0.349455 Eh
Thermal correction to Energy 0.373348 Eh
Thermal correction to Enthalpy 0.374292 Eh
Thermal correction to Gibbs Free Energy 0.293293 Eh
Sum of electronic and zero-point Energies -1165.442818 Eh
Sum of electronic and thermal Energies -1165.418925 Eh
Sum of electronic and thermal Enthalpies -1165.417981 Eh
Sum of electronic and thermal Free Energies -1165.498980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1439 3.2603 2.2866 4.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9755 -160.2649 -152.0103 -6.5147 -0.1256 6.7108

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