GENERAL INFO

Title: 000212714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.56235841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 -4.9232 -1.4215 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4437 -152.8156 -121.8994 -0.8676 3.3270 3.5819

JOB |

Energies

Energy Value Units
SCF Done: -1052.56237339 Eh
Zero-point correction 0.340648 Eh
Thermal correction to Energy 0.362328 Eh
Thermal correction to Enthalpy 0.363272 Eh
Thermal correction to Gibbs Free Energy 0.287263 Eh
Sum of electronic and zero-point Energies -1052.221725 Eh
Sum of electronic and thermal Energies -1052.200045 Eh
Sum of electronic and thermal Enthalpies -1052.199101 Eh
Sum of electronic and thermal Free Energies -1052.275111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6235 -2.7720 -3.6782 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7004 -120.7833 -148.6333 -3.1047 -3.6665 -5.2734

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