GENERAL INFO

Title: 000046311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31364
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: -981.013067175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1823 0.7232 1.3370 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6510 -128.1713 -140.8923 1.3674 2.3082 -0.6169

JOB |

Energies

Energy Value Units
SCF Done: -981.012998646 Eh
Zero-point correction 0.403150 Eh
Thermal correction to Energy 0.425298 Eh
Thermal correction to Enthalpy 0.426242 Eh
Thermal correction to Gibbs Free Energy 0.349423 Eh
Sum of electronic and zero-point Energies -980.609849 Eh
Sum of electronic and thermal Energies -980.587701 Eh
Sum of electronic and thermal Enthalpies -980.586757 Eh
Sum of electronic and thermal Free Energies -980.663576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2914 0.4723 -1.3483 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2393 -128.2863 -140.3352 1.0306 2.8226 2.2380

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