GENERAL INFO

Title: 000039366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.69658127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5941 -4.4655 3.2690 8.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3983 -124.3814 -125.7721 9.4060 11.8069 7.6535

JOB |

Energies

Energy Value Units
SCF Done: -1074.69647636 Eh
Zero-point correction 0.442161 Eh
Thermal correction to Energy 0.464973 Eh
Thermal correction to Enthalpy 0.465918 Eh
Thermal correction to Gibbs Free Energy 0.390306 Eh
Sum of electronic and zero-point Energies -1074.254316 Eh
Sum of electronic and thermal Energies -1074.231503 Eh
Sum of electronic and thermal Enthalpies -1074.230559 Eh
Sum of electronic and thermal Free Energies -1074.306170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3414 2.9084 3.9249 8.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3747 -120.2476 -132.0197 13.3728 -3.9780 -4.5032

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