GENERAL INFO

Title: 000134045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 3
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: -1072.23822031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1111 4.9755 -1.0178 7.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0644 -121.5240 -151.4462 12.1999 13.0341 -4.4032

JOB |

Energies

Energy Value Units
SCF Done: -1072.23828857 Eh
Zero-point correction 0.397883 Eh
Thermal correction to Energy 0.420509 Eh
Thermal correction to Enthalpy 0.421453 Eh
Thermal correction to Gibbs Free Energy 0.345201 Eh
Sum of electronic and zero-point Energies -1071.840405 Eh
Sum of electronic and thermal Energies -1071.817779 Eh
Sum of electronic and thermal Enthalpies -1071.816835 Eh
Sum of electronic and thermal Free Energies -1071.893087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1771 -3.0259 -1.5706 7.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1525 -117.8289 -150.1326 1.4907 -12.0256 1.3618

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