GENERAL INFO

Title: 000037691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.232395663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7148 1.0509 -2.1720 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9079 -141.6892 -143.1698 3.9995 1.0194 1.2973

JOB |

Energies

Energy Value Units
SCF Done: -999.232279862 Eh
Zero-point correction 0.422254 Eh
Thermal correction to Energy 0.445731 Eh
Thermal correction to Enthalpy 0.446675 Eh
Thermal correction to Gibbs Free Energy 0.365638 Eh
Sum of electronic and zero-point Energies -998.810026 Eh
Sum of electronic and thermal Energies -998.786549 Eh
Sum of electronic and thermal Enthalpies -998.785605 Eh
Sum of electronic and thermal Free Energies -998.866642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 1.1763 -2.0403 3.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3848 -141.5432 -142.7449 4.5834 1.0088 1.3118

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