GENERAL INFO

Title: 000158088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 5
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: -1203.99995620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1042 -0.4582 -0.5984 2.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8173 -133.3208 -154.6406 -3.9237 5.9977 9.2129

JOB |

Energies

Energy Value Units
SCF Done: -1203.99989694 Eh
Zero-point correction 0.371569 Eh
Thermal correction to Energy 0.395329 Eh
Thermal correction to Enthalpy 0.396273 Eh
Thermal correction to Gibbs Free Energy 0.318981 Eh
Sum of electronic and zero-point Energies -1203.628328 Eh
Sum of electronic and thermal Energies -1203.604568 Eh
Sum of electronic and thermal Enthalpies -1203.603624 Eh
Sum of electronic and thermal Free Energies -1203.680916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1066 0.3798 -0.6431 2.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7096 -133.9464 -154.5110 -3.8305 -5.3854 -9.8211

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