GENERAL INFO

Title: 000215595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127324
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: -980.996581985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9106 0.9076 -0.3698 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1835 -124.8208 -132.9570 -3.5523 -5.7142 2.8209

JOB |

Energies

Energy Value Units
SCF Done: -980.996631196 Eh
Zero-point correction 0.402010 Eh
Thermal correction to Energy 0.424618 Eh
Thermal correction to Enthalpy 0.425562 Eh
Thermal correction to Gibbs Free Energy 0.350001 Eh
Sum of electronic and zero-point Energies -980.594621 Eh
Sum of electronic and thermal Energies -980.572013 Eh
Sum of electronic and thermal Enthalpies -980.571069 Eh
Sum of electronic and thermal Free Energies -980.646630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0421 0.6024 -0.2866 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2764 -125.8496 -132.5134 -6.1014 -5.0669 1.8358

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