GENERAL INFO

Title: 000084497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 2
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: -1033.85625883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1693 0.4944 -1.2884 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9234 -142.3581 -140.0330 -19.7510 -11.7627 2.5258

JOB |

Energies

Energy Value Units
SCF Done: -1033.85628847 Eh
Zero-point correction 0.377472 Eh
Thermal correction to Energy 0.398332 Eh
Thermal correction to Enthalpy 0.399276 Eh
Thermal correction to Gibbs Free Energy 0.326291 Eh
Sum of electronic and zero-point Energies -1033.478817 Eh
Sum of electronic and thermal Energies -1033.457957 Eh
Sum of electronic and thermal Enthalpies -1033.457012 Eh
Sum of electronic and thermal Free Energies -1033.529997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 -0.2339 1.3662 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2283 -144.2272 -143.3369 19.4517 0.4134 -1.7822

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