GENERAL INFO

Title: 000090393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -902.496158956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3022 -4.4431 0.9182 5.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9000 -126.1034 -120.8946 -22.9053 -1.3432 -1.3864

JOB |

Energies

Energy Value Units
SCF Done: -902.496181493 Eh
Zero-point correction 0.347022 Eh
Thermal correction to Energy 0.367648 Eh
Thermal correction to Enthalpy 0.368592 Eh
Thermal correction to Gibbs Free Energy 0.293471 Eh
Sum of electronic and zero-point Energies -902.149159 Eh
Sum of electronic and thermal Energies -902.128534 Eh
Sum of electronic and thermal Enthalpies -902.127590 Eh
Sum of electronic and thermal Free Energies -902.202711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3570 -4.3912 -1.0230 5.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6212 -127.1047 -120.8475 22.2138 -0.8517 1.2461

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