GENERAL INFO

Title: 000102343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -1053.76164354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1178 -1.3058 -1.3362 5.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0019 -142.4710 -134.5340 8.5204 -3.5851 5.2337

JOB |

Energies

Energy Value Units
SCF Done: -1053.76162363 Eh
Zero-point correction 0.359981 Eh
Thermal correction to Energy 0.383675 Eh
Thermal correction to Enthalpy 0.384619 Eh
Thermal correction to Gibbs Free Energy 0.302957 Eh
Sum of electronic and zero-point Energies -1053.401642 Eh
Sum of electronic and thermal Energies -1053.377949 Eh
Sum of electronic and thermal Enthalpies -1053.377005 Eh
Sum of electronic and thermal Free Energies -1053.458666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1137 -1.8583 0.2723 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3068 -132.7451 -144.8520 2.6916 -9.1362 2.9884

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