GENERAL INFO

Title: 000031062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1130.29298969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6796 -1.0746 -1.5988 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2785 -145.2935 -138.5160 14.0892 -5.7463 9.1711

JOB |

Energies

Energy Value Units
SCF Done: -1130.29291909 Eh
Zero-point correction 0.404361 Eh
Thermal correction to Energy 0.428623 Eh
Thermal correction to Enthalpy 0.429567 Eh
Thermal correction to Gibbs Free Energy 0.348951 Eh
Sum of electronic and zero-point Energies -1129.888559 Eh
Sum of electronic and thermal Energies -1129.864296 Eh
Sum of electronic and thermal Enthalpies -1129.863352 Eh
Sum of electronic and thermal Free Energies -1129.943968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 0.9716 1.6368 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3519 -145.9435 -138.0464 -15.0057 3.7473 8.9057

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