GENERAL INFO

Title: 000121696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -978.606064619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2392 1.4283 0.1574 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4139 -122.3761 -142.7718 3.7123 0.6020 1.1228

JOB |

Energies

Energy Value Units
SCF Done: -978.606037543 Eh
Zero-point correction 0.358051 Eh
Thermal correction to Energy 0.379520 Eh
Thermal correction to Enthalpy 0.380464 Eh
Thermal correction to Gibbs Free Energy 0.304962 Eh
Sum of electronic and zero-point Energies -978.247986 Eh
Sum of electronic and thermal Energies -978.226518 Eh
Sum of electronic and thermal Enthalpies -978.225574 Eh
Sum of electronic and thermal Free Energies -978.301076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3557 1.0070 0.2170 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8236 -122.7554 -142.6817 3.3935 1.3187 1.5384

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