GENERAL INFO

Title: 000172989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.964323241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 -2.0511 0.0342 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4054 -137.5189 -125.5690 -16.4625 8.4321 -2.1851

JOB |

Energies

Energy Value Units
SCF Done: -980.964289451 Eh
Zero-point correction 0.406410 Eh
Thermal correction to Energy 0.426531 Eh
Thermal correction to Enthalpy 0.427475 Eh
Thermal correction to Gibbs Free Energy 0.358144 Eh
Sum of electronic and zero-point Energies -980.557880 Eh
Sum of electronic and thermal Energies -980.537759 Eh
Sum of electronic and thermal Enthalpies -980.536815 Eh
Sum of electronic and thermal Free Energies -980.606146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5741 0.9372 -0.6545 3.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6989 -125.2172 -128.9718 -11.4008 -0.5671 5.5224

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