GENERAL INFO

Title: 000253481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4
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: -1127.71189822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2608 3.0005 0.2811 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1531 -132.2892 -150.1183 11.1882 3.8208 1.9063

JOB |

Energies

Energy Value Units
SCF Done: -1127.71191825 Eh
Zero-point correction 0.343605 Eh
Thermal correction to Energy 0.366648 Eh
Thermal correction to Enthalpy 0.367592 Eh
Thermal correction to Gibbs Free Energy 0.289431 Eh
Sum of electronic and zero-point Energies -1127.368313 Eh
Sum of electronic and thermal Energies -1127.345270 Eh
Sum of electronic and thermal Enthalpies -1127.344326 Eh
Sum of electronic and thermal Free Energies -1127.422488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3720 -2.9268 0.0044 3.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9263 -131.4792 -150.4886 -10.4561 -0.0287 -0.0069

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