GENERAL INFO

Title: 000149827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1092.02979374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 4.5529 -1.5747 5.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4817 -142.8687 -142.8482 3.5167 -6.3101 3.1254

JOB |

Energies

Energy Value Units
SCF Done: -1092.02983417 Eh
Zero-point correction 0.381583 Eh
Thermal correction to Energy 0.405459 Eh
Thermal correction to Enthalpy 0.406403 Eh
Thermal correction to Gibbs Free Energy 0.325852 Eh
Sum of electronic and zero-point Energies -1091.648251 Eh
Sum of electronic and thermal Energies -1091.624375 Eh
Sum of electronic and thermal Enthalpies -1091.623431 Eh
Sum of electronic and thermal Free Energies -1091.703982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 4.7869 0.3600 5.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9276 -144.2603 -142.0080 -5.6447 -3.5349 -2.2977

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