GENERAL INFO

Title: 000020133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1208.56056633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8201 6.0142 -2.4395 7.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9764 -128.4094 -149.4807 3.7423 -14.5693 -6.4552

JOB |

Energies

Energy Value Units
SCF Done: -1208.56054911 Eh
Zero-point correction 0.508849 Eh
Thermal correction to Energy 0.538588 Eh
Thermal correction to Enthalpy 0.539532 Eh
Thermal correction to Gibbs Free Energy 0.446962 Eh
Sum of electronic and zero-point Energies -1208.051700 Eh
Sum of electronic and thermal Energies -1208.021962 Eh
Sum of electronic and thermal Enthalpies -1208.021017 Eh
Sum of electronic and thermal Free Energies -1208.113587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8168 6.1510 0.2812 7.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7341 -127.3461 -152.6625 -8.1719 -10.0301 -1.1623

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