GENERAL INFO

Title: 000059239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 3
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: -1054.95091328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4405 0.4028 -1.0141 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9662 -132.7607 -139.4701 2.0768 5.5140 4.8050

JOB |

Energies

Energy Value Units
SCF Done: -1054.95097244 Eh
Zero-point correction 0.384944 Eh
Thermal correction to Energy 0.406755 Eh
Thermal correction to Enthalpy 0.407699 Eh
Thermal correction to Gibbs Free Energy 0.331821 Eh
Sum of electronic and zero-point Energies -1054.566029 Eh
Sum of electronic and thermal Energies -1054.544217 Eh
Sum of electronic and thermal Enthalpies -1054.543273 Eh
Sum of electronic and thermal Free Energies -1054.619152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3479 0.9710 0.9348 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8072 -132.8033 -140.8746 -2.0565 5.2740 -2.7461

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