GENERAL INFO

Title: 000019669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4
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: -1014.72174238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7737 0.5963 2.3085 2.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4964 -103.5607 -131.0633 -22.4461 0.6967 -3.4283

JOB |

Energies

Energy Value Units
SCF Done: -1014.72177966 Eh
Zero-point correction 0.350114 Eh
Thermal correction to Energy 0.371471 Eh
Thermal correction to Enthalpy 0.372415 Eh
Thermal correction to Gibbs Free Energy 0.299131 Eh
Sum of electronic and zero-point Energies -1014.371665 Eh
Sum of electronic and thermal Energies -1014.350309 Eh
Sum of electronic and thermal Enthalpies -1014.349365 Eh
Sum of electronic and thermal Free Energies -1014.422648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7772 0.7807 -2.2502 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8084 -103.0926 -130.4566 21.1145 1.9483 5.3188

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