GENERAL INFO

Title: 000019780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1091.14682924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5637 -3.2622 -0.5225 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9921 -127.6069 -143.0198 -5.5459 8.7384 -9.6343

JOB |

Energies

Energy Value Units
SCF Done: -1091.14683707 Eh
Zero-point correction 0.372592 Eh
Thermal correction to Energy 0.398135 Eh
Thermal correction to Enthalpy 0.399079 Eh
Thermal correction to Gibbs Free Energy 0.315764 Eh
Sum of electronic and zero-point Energies -1090.774245 Eh
Sum of electronic and thermal Energies -1090.748703 Eh
Sum of electronic and thermal Enthalpies -1090.747758 Eh
Sum of electronic and thermal Free Energies -1090.831073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4236 -3.3402 -0.4207 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2337 -128.8602 -142.5802 -5.4386 9.2561 -9.7674

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