GENERAL INFO

Title: 000045915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.808768944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 0.4127 -1.7355 2.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1354 -125.3096 -127.5987 1.1276 -3.3913 4.9503

JOB |

Energies

Energy Value Units
SCF Done: -979.808768080 Eh
Zero-point correction 0.381486 Eh
Thermal correction to Energy 0.403104 Eh
Thermal correction to Enthalpy 0.404048 Eh
Thermal correction to Gibbs Free Energy 0.330862 Eh
Sum of electronic and zero-point Energies -979.427282 Eh
Sum of electronic and thermal Energies -979.405665 Eh
Sum of electronic and thermal Enthalpies -979.404720 Eh
Sum of electronic and thermal Free Energies -979.477906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3899 0.1806 -1.7098 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1212 -124.4951 -128.7230 -2.3606 4.3279 -3.4501

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