GENERAL INFO

Title: 000153251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1053.75140399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7267 -2.1031 0.5579 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9016 -121.9559 -142.5690 -4.1820 -2.1277 -2.1320

JOB |

Energies

Energy Value Units
SCF Done: -1053.75143630 Eh
Zero-point correction 0.363663 Eh
Thermal correction to Energy 0.385958 Eh
Thermal correction to Enthalpy 0.386902 Eh
Thermal correction to Gibbs Free Energy 0.312881 Eh
Sum of electronic and zero-point Energies -1053.387773 Eh
Sum of electronic and thermal Energies -1053.365478 Eh
Sum of electronic and thermal Enthalpies -1053.364534 Eh
Sum of electronic and thermal Free Energies -1053.438556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 -1.9978 0.5043 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9803 -122.5934 -142.6189 -3.0771 -2.0931 -1.9930

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