GENERAL INFO

Title: 000155217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96211
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: -1092.04167213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2451 -1.1852 -2.0264 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0394 -129.4490 -147.9927 4.4504 7.9338 4.1986

JOB |

Energies

Energy Value Units
SCF Done: -1092.04168714 Eh
Zero-point correction 0.384447 Eh
Thermal correction to Energy 0.407409 Eh
Thermal correction to Enthalpy 0.408354 Eh
Thermal correction to Gibbs Free Energy 0.329510 Eh
Sum of electronic and zero-point Energies -1091.657240 Eh
Sum of electronic and thermal Energies -1091.634278 Eh
Sum of electronic and thermal Enthalpies -1091.633333 Eh
Sum of electronic and thermal Free Energies -1091.712177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 1.4544 1.8888 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9459 -129.6761 -148.1555 -4.5926 -8.4142 1.9361

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