GENERAL INFO

Title: 000127893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1089.70462777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6895 1.9684 2.3278 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0171 -127.7864 -146.9246 1.8462 6.3860 13.2524

JOB |

Energies

Energy Value Units
SCF Done: -1089.70458130 Eh
Zero-point correction 0.338966 Eh
Thermal correction to Energy 0.360643 Eh
Thermal correction to Enthalpy 0.361587 Eh
Thermal correction to Gibbs Free Energy 0.283692 Eh
Sum of electronic and zero-point Energies -1089.365615 Eh
Sum of electronic and thermal Energies -1089.343938 Eh
Sum of electronic and thermal Enthalpies -1089.342994 Eh
Sum of electronic and thermal Free Energies -1089.420889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5533 -2.4583 -1.9887 4.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5306 -125.8076 -149.5222 -1.4888 -8.1394 9.7518

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