GENERAL INFO

Title: 000215447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.934269153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 -3.2459 0.4576 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0020 -144.1090 -129.1312 -18.0019 3.5841 2.9358

JOB |

Energies

Energy Value Units
SCF Done: -980.934241026 Eh
Zero-point correction 0.404845 Eh
Thermal correction to Energy 0.426194 Eh
Thermal correction to Enthalpy 0.427138 Eh
Thermal correction to Gibbs Free Energy 0.354152 Eh
Sum of electronic and zero-point Energies -980.529396 Eh
Sum of electronic and thermal Energies -980.508047 Eh
Sum of electronic and thermal Enthalpies -980.507103 Eh
Sum of electronic and thermal Free Energies -980.580089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8574 3.0080 1.0042 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8531 -147.4907 -131.3736 -12.3820 -5.0601 -7.2542

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