GENERAL INFO

Title: 000130558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 5
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: -1089.90674856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4950 -0.7203 1.2684 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4067 -120.8318 -139.1524 0.4041 2.3658 -4.7167

JOB |

Energies

Energy Value Units
SCF Done: -1089.90674955 Eh
Zero-point correction 0.355331 Eh
Thermal correction to Energy 0.377279 Eh
Thermal correction to Enthalpy 0.378223 Eh
Thermal correction to Gibbs Free Energy 0.302490 Eh
Sum of electronic and zero-point Energies -1089.551419 Eh
Sum of electronic and thermal Energies -1089.529471 Eh
Sum of electronic and thermal Enthalpies -1089.528527 Eh
Sum of electronic and thermal Free Energies -1089.604259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5636 0.6730 1.1521 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4083 -120.5388 -139.3979 0.0743 -1.9988 4.2333

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