GENERAL INFO

Title: 000018222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.545070115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3393 8.8027 -3.9380 9.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5093 -90.9721 -127.8082 -1.7159 7.1084 -9.8589

JOB |

Energies

Energy Value Units
SCF Done: -961.545095213 Eh
Zero-point correction 0.428938 Eh
Thermal correction to Energy 0.452329 Eh
Thermal correction to Enthalpy 0.453273 Eh
Thermal correction to Gibbs Free Energy 0.373985 Eh
Sum of electronic and zero-point Energies -961.116157 Eh
Sum of electronic and thermal Energies -961.092766 Eh
Sum of electronic and thermal Enthalpies -961.091822 Eh
Sum of electronic and thermal Free Energies -961.171110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5457 8.8182 -2.5413 9.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7772 -90.6450 -130.5658 -2.4343 3.7123 -3.7890

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