GENERAL INFO

Title: 000163126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4
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: -1130.09107548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5867 -1.5456 -1.4641 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3987 -157.5738 -144.7251 -5.4477 0.9050 3.0557

JOB |

Energies

Energy Value Units
SCF Done: -1130.09115500 Eh
Zero-point correction 0.391392 Eh
Thermal correction to Energy 0.412633 Eh
Thermal correction to Enthalpy 0.413577 Eh
Thermal correction to Gibbs Free Energy 0.342122 Eh
Sum of electronic and zero-point Energies -1129.699763 Eh
Sum of electronic and thermal Energies -1129.678522 Eh
Sum of electronic and thermal Enthalpies -1129.677578 Eh
Sum of electronic and thermal Free Energies -1129.749033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 -1.3624 1.4757 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0599 -158.3760 -144.3433 4.7279 1.5372 -1.4665

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