GENERAL INFO

Title: 000288411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO4
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: -1128.87542376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0636 -7.3620 -1.9646 8.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4132 -167.4883 -136.9212 8.6010 -1.9998 -7.5899

JOB |

Energies

Energy Value Units
SCF Done: -1128.87534537 Eh
Zero-point correction 0.366212 Eh
Thermal correction to Energy 0.389585 Eh
Thermal correction to Enthalpy 0.390530 Eh
Thermal correction to Gibbs Free Energy 0.313588 Eh
Sum of electronic and zero-point Energies -1128.509133 Eh
Sum of electronic and thermal Energies -1128.485760 Eh
Sum of electronic and thermal Enthalpies -1128.484816 Eh
Sum of electronic and thermal Free Energies -1128.561757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4874 7.6691 1.8977 8.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0481 -169.6805 -137.2347 -7.1087 2.6412 -7.7124

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