GENERAL INFO

Title: 000271672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO4
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: -1015.95622262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7924 -0.4768 0.1949 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9551 -125.1453 -128.7558 0.8703 4.4713 -10.1866

JOB |

Energies

Energy Value Units
SCF Done: -1015.95626262 Eh
Zero-point correction 0.372701 Eh
Thermal correction to Energy 0.394200 Eh
Thermal correction to Enthalpy 0.395144 Eh
Thermal correction to Gibbs Free Energy 0.320756 Eh
Sum of electronic and zero-point Energies -1015.583562 Eh
Sum of electronic and thermal Energies -1015.562063 Eh
Sum of electronic and thermal Enthalpies -1015.561118 Eh
Sum of electronic and thermal Free Energies -1015.635506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7474 0.7074 -0.1061 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3622 -121.4765 -132.7095 0.8622 7.8065 5.8354

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