GENERAL INFO

Title: 000210957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.729399579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5692 0.0844 -1.5992 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6025 -123.3682 -141.8501 0.1472 2.0815 4.0010

JOB |

Energies

Energy Value Units
SCF Done: -958.729389718 Eh
Zero-point correction 0.373429 Eh
Thermal correction to Energy 0.393018 Eh
Thermal correction to Enthalpy 0.393962 Eh
Thermal correction to Gibbs Free Energy 0.325456 Eh
Sum of electronic and zero-point Energies -958.355961 Eh
Sum of electronic and thermal Energies -958.336372 Eh
Sum of electronic and thermal Enthalpies -958.335428 Eh
Sum of electronic and thermal Free Energies -958.403933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5670 0.1029 -1.6015 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5330 -122.9881 -142.2869 0.2509 1.8715 2.8452

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