GENERAL INFO

Title: 000040122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.90273007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 -0.2201 -1.5108 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0145 -122.2309 -152.1767 -13.6890 1.7722 -0.5504

JOB |

Energies

Energy Value Units
SCF Done: -1128.90271418 Eh
Zero-point correction 0.364885 Eh
Thermal correction to Energy 0.389064 Eh
Thermal correction to Enthalpy 0.390009 Eh
Thermal correction to Gibbs Free Energy 0.309573 Eh
Sum of electronic and zero-point Energies -1128.537829 Eh
Sum of electronic and thermal Energies -1128.513650 Eh
Sum of electronic and thermal Enthalpies -1128.512706 Eh
Sum of electronic and thermal Free Energies -1128.593141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -0.3763 1.3945 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1391 -126.4670 -152.3576 13.7095 -1.0732 -2.0980

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