GENERAL INFO

Title: 000146806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.10148813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1124 7.9557 0.6491 8.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4294 -167.0210 -130.5164 -2.3084 -6.9463 10.9080

JOB |

Energies

Energy Value Units
SCF Done: -1056.10157271 Eh
Zero-point correction 0.408288 Eh
Thermal correction to Energy 0.430386 Eh
Thermal correction to Enthalpy 0.431330 Eh
Thermal correction to Gibbs Free Energy 0.359155 Eh
Sum of electronic and zero-point Energies -1055.693285 Eh
Sum of electronic and thermal Energies -1055.671187 Eh
Sum of electronic and thermal Enthalpies -1055.670243 Eh
Sum of electronic and thermal Free Energies -1055.742417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9673 -8.0070 -0.4421 8.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6210 -167.2112 -131.1072 3.2895 7.1261 11.8317

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