GENERAL INFO

Title: 000213577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.539605074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0384 3.7820 3.0901 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7367 -116.3569 -120.0587 -4.6353 -1.9085 -6.0147

JOB |

Energies

Energy Value Units
SCF Done: -901.539619572 Eh
Zero-point correction 0.339796 Eh
Thermal correction to Energy 0.359515 Eh
Thermal correction to Enthalpy 0.360459 Eh
Thermal correction to Gibbs Free Energy 0.290008 Eh
Sum of electronic and zero-point Energies -901.199824 Eh
Sum of electronic and thermal Energies -901.180105 Eh
Sum of electronic and thermal Enthalpies -901.179160 Eh
Sum of electronic and thermal Free Energies -901.249612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7596 3.0443 2.1455 5.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8731 -121.2855 -118.1552 -1.3146 2.7210 -6.4172

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