GENERAL INFO

Title: 000214438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128011
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: -958.756360323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 0.0951 0.1976 0.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6464 -128.3342 -136.6929 5.3551 -3.5143 -3.6128

JOB |

Energies

Energy Value Units
SCF Done: -958.756368332 Eh
Zero-point correction 0.370581 Eh
Thermal correction to Energy 0.391297 Eh
Thermal correction to Enthalpy 0.392241 Eh
Thermal correction to Gibbs Free Energy 0.319332 Eh
Sum of electronic and zero-point Energies -958.385787 Eh
Sum of electronic and thermal Energies -958.365071 Eh
Sum of electronic and thermal Enthalpies -958.364127 Eh
Sum of electronic and thermal Free Energies -958.437036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 -0.0774 -0.1965 0.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1532 -129.9079 -136.5437 -3.1335 3.9561 -3.1790

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