GENERAL INFO

Title: 000162925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1112.62207567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8016 3.2309 0.7518 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7195 -157.1020 -151.8942 -0.5901 18.1084 -0.5338

JOB |

Energies

Energy Value Units
SCF Done: -1112.62195822 Eh
Zero-point correction 0.443634 Eh
Thermal correction to Energy 0.470101 Eh
Thermal correction to Enthalpy 0.471045 Eh
Thermal correction to Gibbs Free Energy 0.382520 Eh
Sum of electronic and zero-point Energies -1112.178324 Eh
Sum of electronic and thermal Energies -1112.151858 Eh
Sum of electronic and thermal Enthalpies -1112.150914 Eh
Sum of electronic and thermal Free Energies -1112.239438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9754 -3.2707 -0.0287 3.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8428 -157.0485 -153.4387 -6.8246 -15.3113 1.4979

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