GENERAL INFO

Title: 000061335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -831.934358794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3741 -0.7684 -0.5537 1.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9140 -125.1209 -127.5884 1.9438 4.6953 8.6071

JOB |

Energies

Energy Value Units
SCF Done: -831.934345114 Eh
Zero-point correction 0.417352 Eh
Thermal correction to Energy 0.439181 Eh
Thermal correction to Enthalpy 0.440125 Eh
Thermal correction to Gibbs Free Energy 0.362451 Eh
Sum of electronic and zero-point Energies -831.516993 Eh
Sum of electronic and thermal Energies -831.495164 Eh
Sum of electronic and thermal Enthalpies -831.494220 Eh
Sum of electronic and thermal Free Energies -831.571895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -0.7989 -0.5125 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1734 -124.2449 -128.4170 2.3986 4.8788 8.4195

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