GENERAL INFO

Title: 000201163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1184.21149026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0723 1.8797 -0.5970 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1606 -136.8814 -161.4951 7.7350 6.7006 -2.4699

JOB |

Energies

Energy Value Units
SCF Done: -1184.21157568 Eh
Zero-point correction 0.382088 Eh
Thermal correction to Energy 0.407181 Eh
Thermal correction to Enthalpy 0.408125 Eh
Thermal correction to Gibbs Free Energy 0.323205 Eh
Sum of electronic and zero-point Energies -1183.829487 Eh
Sum of electronic and thermal Energies -1183.804395 Eh
Sum of electronic and thermal Enthalpies -1183.803451 Eh
Sum of electronic and thermal Free Energies -1183.888371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 2.2336 -1.1582 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5640 -141.3266 -157.9378 2.4816 8.3924 -8.3344

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