GENERAL INFO

Title: 000146030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1205.16991565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1678 0.9078 1.5056 2.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1531 -144.2622 -145.0608 5.7247 16.3492 -2.7339

JOB |

Energies

Energy Value Units
SCF Done: -1205.16987750 Eh
Zero-point correction 0.390752 Eh
Thermal correction to Energy 0.417350 Eh
Thermal correction to Enthalpy 0.418294 Eh
Thermal correction to Gibbs Free Energy 0.332677 Eh
Sum of electronic and zero-point Energies -1204.779125 Eh
Sum of electronic and thermal Energies -1204.752527 Eh
Sum of electronic and thermal Enthalpies -1204.751583 Eh
Sum of electronic and thermal Free Energies -1204.837201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 1.0534 1.2815 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3999 -145.0152 -146.3803 6.7072 16.7595 -3.2712

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