GENERAL INFO

Title: 000213389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124837
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: -980.981805391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1614 0.5165 -0.1847 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4552 -134.2271 -130.3244 -1.8207 -1.6685 -1.3515

JOB |

Energies

Energy Value Units
SCF Done: -980.981728943 Eh
Zero-point correction 0.402953 Eh
Thermal correction to Energy 0.425457 Eh
Thermal correction to Enthalpy 0.426401 Eh
Thermal correction to Gibbs Free Energy 0.345466 Eh
Sum of electronic and zero-point Energies -980.578776 Eh
Sum of electronic and thermal Energies -980.556272 Eh
Sum of electronic and thermal Enthalpies -980.555328 Eh
Sum of electronic and thermal Free Energies -980.636263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9485 -1.3427 -0.4644 4.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5977 -130.0664 -135.0211 -0.1577 -0.3870 -0.6705

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