GENERAL INFO

Title: 000037414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1
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: -829.508592344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6961 -0.8522 -0.3883 1.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3064 -116.9033 -127.5976 -2.3116 -9.4490 1.1432

JOB |

Energies

Energy Value Units
SCF Done: -829.508562534 Eh
Zero-point correction 0.373964 Eh
Thermal correction to Energy 0.393448 Eh
Thermal correction to Enthalpy 0.394392 Eh
Thermal correction to Gibbs Free Energy 0.324986 Eh
Sum of electronic and zero-point Energies -829.134599 Eh
Sum of electronic and thermal Energies -829.115115 Eh
Sum of electronic and thermal Enthalpies -829.114170 Eh
Sum of electronic and thermal Free Energies -829.183577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 1.0122 0.4200 1.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6024 -118.3057 -127.7043 2.1137 9.3498 -1.5041

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